Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182060/Gau-6714.inp" -scrdir="/scratch/8182060/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 6719. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-mhp-avtz-16ooh-15-ts72.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.64676 -1.35604 -1.13991 1 1.17617 -2.33327 -0.99598 1 1.43884 -1.01365 -2.1593 1 2.7299 -1.46408 -1.02419 6 1.10113 -0.36261 -0.11427 6 -0.46449 -0.23252 -0.24845 1 -0.70132 -0.26481 -1.31917 6 -1.03444 1.03092 0.36838 1 0.13399 1.7693 0.44436 1 -1.27482 0.91812 1.42994 6 -2.01766 1.84648 -0.43474 1 -2.95468 1.28419 -0.57224 1 -2.26155 2.79031 0.06492 1 -1.62619 2.07722 -1.43274 6 1.555 -0.70579 1.30707 1 1.14515 -0.0164 2.04833 1 1.24261 -1.72207 1.56462 1 2.64755 -0.64819 1.3558 8 1.62444 0.90957 -0.55318 8 1.29381 1.91878 0.39198 8 -0.98217 -1.42764 0.35947 8 -2.38829 -1.52938 -0.03251 1 -2.79576 -1.67006 0.84117 Add virtual bond connecting atoms O20 and H9 Dist= 2.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0953 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5286 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5767 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.531 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4439 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0971 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5171 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4373 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0943 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.5089 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.1706 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1014 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0954 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0966 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0921 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.094 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0952 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4217 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4633 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6625 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.8755 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.7957 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4867 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.7057 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.2681 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.5455 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.8032 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 103.8436 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.0704 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.1473 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 111.8548 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.1566 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 114.0254 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 104.6571 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.8906 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.0941 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 112.6554 calculate D2E/DX2 analytically ! ! A19 A(6,8,10) 113.0233 calculate D2E/DX2 analytically ! ! A20 A(6,8,11) 118.5882 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 115.3993 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 110.1737 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 111.5917 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 111.4389 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.9027 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.308 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.2593 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 112.1714 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.008 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 108.9819 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.6306 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.1182 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.8604 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.82 calculate D2E/DX2 analytically ! ! A35 A(9,20,19) 99.7598 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 106.8947 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 99.8879 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -58.4475 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 68.4691 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -170.7663 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 61.5275 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -171.5559 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -50.7913 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -178.4106 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -51.494 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 69.2706 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -38.476 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -160.3099 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 76.1517 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -164.6871 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 73.479 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -50.0594 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 73.0043 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -48.8296 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) -172.368 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -178.3617 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -57.3296 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 61.9493 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -52.8243 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 68.2078 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -172.5133 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 65.655 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -173.313 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -54.0341 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -174.5569 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 69.2645 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -53.8271 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,10) -87.8058 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,11) 132.5237 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 151.8806 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,11) 12.2102 calculate D2E/DX2 analytically ! ! D35 D(21,6,8,10) 31.289 calculate D2E/DX2 analytically ! ! D36 D(21,6,8,11) -108.3814 calculate D2E/DX2 analytically ! ! D37 D(5,6,21,22) -165.8693 calculate D2E/DX2 analytically ! ! D38 D(7,6,21,22) -51.9014 calculate D2E/DX2 analytically ! ! D39 D(8,6,21,22) 69.715 calculate D2E/DX2 analytically ! ! D40 D(6,8,11,12) 67.054 calculate D2E/DX2 analytically ! ! D41 D(6,8,11,13) -173.1038 calculate D2E/DX2 analytically ! ! D42 D(6,8,11,14) -51.9445 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,12) -71.6944 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,13) 48.1478 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,14) 169.307 calculate D2E/DX2 analytically ! ! D46 D(5,19,20,9) -54.1745 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,23) -129.5412 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 116 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646761 -1.356036 -1.139912 2 1 0 1.176171 -2.333266 -0.995979 3 1 0 1.438843 -1.013646 -2.159300 4 1 0 2.729895 -1.464082 -1.024191 5 6 0 1.101132 -0.362608 -0.114266 6 6 0 -0.464491 -0.232522 -0.248453 7 1 0 -0.701319 -0.264805 -1.319166 8 6 0 -1.034444 1.030923 0.368382 9 1 0 0.133990 1.769296 0.444358 10 1 0 -1.274815 0.918115 1.429936 11 6 0 -2.017660 1.846483 -0.434736 12 1 0 -2.954684 1.284193 -0.572241 13 1 0 -2.261547 2.790305 0.064924 14 1 0 -1.626189 2.077219 -1.432744 15 6 0 1.554997 -0.705789 1.307067 16 1 0 1.145152 -0.016399 2.048331 17 1 0 1.242611 -1.722074 1.564617 18 1 0 2.647553 -0.648185 1.355803 19 8 0 1.624435 0.909568 -0.553184 20 8 0 1.293808 1.918783 0.391977 21 8 0 -0.982166 -1.427637 0.359468 22 8 0 -2.388285 -1.529379 -0.032513 23 1 0 -2.795760 -1.670064 0.841173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094144 0.000000 3 H 1.095268 1.778682 0.000000 4 H 1.094644 1.780543 1.777127 0.000000 5 C 1.528581 2.160218 2.172571 2.166582 0.000000 6 C 2.552326 2.768337 2.807877 3.510358 1.576738 7 H 2.595457 2.812108 2.418033 3.646712 2.170295 8 C 3.893762 4.250420 4.084922 4.725945 2.595296 9 H 3.816554 4.471211 4.028206 4.398874 2.406749 10 H 4.506827 4.739607 4.896760 5.266432 3.109652 11 C 4.917457 5.290166 4.806441 5.817781 3.835316 12 H 5.335387 5.507225 5.205949 6.330222 4.401288 13 H 5.823972 6.260543 5.754138 6.648344 4.613088 14 H 4.752388 5.243697 4.413134 5.628783 3.889655 15 C 2.533564 2.845384 3.481949 2.718484 1.530998 16 H 3.494443 3.825789 4.334157 3.748011 2.190576 17 H 2.758949 2.633367 3.795779 2.996748 2.164905 18 H 2.780509 3.245819 3.735036 2.517308 2.152690 19 O 2.340451 3.303480 2.512530 2.660471 1.443928 20 O 3.632589 4.474392 3.889626 3.938484 2.344814 21 O 3.027297 2.704777 3.518077 3.961722 2.387225 22 O 4.187837 3.778869 4.408641 5.213776 3.680227 23 H 4.874352 4.426195 5.231213 5.835655 4.219961 6 7 8 9 10 6 C 0.000000 7 H 1.097067 0.000000 8 C 1.517111 2.153532 0.000000 9 H 2.201236 2.818745 1.384271 0.000000 10 H 2.190338 3.047254 1.094258 1.918490 0.000000 11 C 2.601787 2.640551 1.508924 2.325588 2.211490 12 H 2.933654 2.834598 2.153193 3.287660 2.639069 13 H 3.530595 3.699150 2.166401 2.631545 2.518331 14 H 2.843764 2.520587 2.165399 2.591632 3.108363 15 C 2.592674 3.490348 3.256148 2.981539 3.264965 16 H 2.812984 3.848532 2.944444 2.604589 2.666828 17 H 2.901756 3.770769 3.767619 3.830625 3.650503 18 H 3.525795 4.303183 4.165514 3.604573 4.224188 19 O 2.400175 2.715697 2.816673 1.988881 3.512618 20 O 2.851294 3.417104 2.491909 1.170584 2.945593 21 O 1.437308 2.061278 2.459132 3.387239 2.595014 22 O 2.330118 2.469914 2.923824 4.179777 3.060849 23 H 2.947648 3.320919 3.259002 4.535427 3.059181 11 12 13 14 15 11 C 0.000000 12 H 1.101404 0.000000 13 H 1.095418 1.776173 0.000000 14 H 1.096590 1.770383 1.776283 0.000000 15 C 4.723542 5.275325 5.322744 5.037027 0.000000 16 H 4.431628 5.036625 4.839121 4.917464 1.092110 17 H 5.230810 5.587583 5.906756 5.625728 1.093962 18 H 5.585124 6.231894 6.130974 5.785213 1.095158 19 O 3.762538 4.594457 4.361202 3.564210 2.464697 20 O 3.413869 4.402511 3.675196 3.446896 2.791771 21 O 3.524609 3.480364 4.417534 3.988835 2.802892 22 O 3.419882 2.920326 4.322641 3.943220 4.245262 23 H 3.820927 3.278815 4.558820 4.536598 4.480622 16 17 18 19 20 16 H 0.000000 17 H 1.775614 0.000000 18 H 1.770863 1.780647 0.000000 19 O 2.802679 3.399472 2.667882 0.000000 20 O 2.551575 3.825382 3.057926 1.421675 0.000000 21 O 3.060937 2.547295 3.843838 3.617987 4.047177 22 O 4.370835 3.971317 5.297508 4.724562 5.062393 23 H 4.441016 4.102989 5.562260 5.304419 5.459502 21 22 23 21 O 0.000000 22 O 1.463274 0.000000 23 H 1.892071 0.974246 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646761 -1.356036 -1.139912 2 1 0 1.176171 -2.333266 -0.995979 3 1 0 1.438843 -1.013646 -2.159300 4 1 0 2.729895 -1.464082 -1.024191 5 6 0 1.101132 -0.362608 -0.114266 6 6 0 -0.464491 -0.232522 -0.248453 7 1 0 -0.701319 -0.264805 -1.319166 8 6 0 -1.034444 1.030923 0.368382 9 1 0 0.133990 1.769296 0.444358 10 1 0 -1.274815 0.918115 1.429936 11 6 0 -2.017660 1.846483 -0.434736 12 1 0 -2.954684 1.284193 -0.572241 13 1 0 -2.261547 2.790305 0.064924 14 1 0 -1.626189 2.077219 -1.432744 15 6 0 1.554997 -0.705789 1.307067 16 1 0 1.145152 -0.016399 2.048331 17 1 0 1.242611 -1.722074 1.564617 18 1 0 2.647553 -0.648185 1.355803 19 8 0 1.624435 0.909568 -0.553184 20 8 0 1.293808 1.918783 0.391977 21 8 0 -0.982166 -1.427637 0.359468 22 8 0 -2.388285 -1.529379 -0.032513 23 1 0 -2.795760 -1.670064 0.841173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5433884 1.1470884 0.8118224 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 613.3230915894 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 613.3076030281 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.135420860 A.U. after 19 cycles NFock= 19 Conv=0.48D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.10929890D+03 **** Warning!!: The largest beta MO coefficient is 0.11518009D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 2.16D-01 9.08D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 9.49D-03 1.77D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.19D-04 4.67D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.20D-05 5.82D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.07D-07 4.81D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 3.29D-09 5.34D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 4.08D-11 3.94D-07. 55 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 4.26D-13 4.10D-08. 13 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.04D-14 4.43D-09. 2 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.34D-15 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 532 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32966 -19.32456 -19.31549 -19.30623 -10.36720 Alpha occ. eigenvalues -- -10.35998 -10.32293 -10.29547 -10.28515 -10.28049 Alpha occ. eigenvalues -- -1.23384 -1.22531 -1.03796 -0.99560 -0.90555 Alpha occ. eigenvalues -- -0.86535 -0.79748 -0.79037 -0.70748 -0.67654 Alpha occ. eigenvalues -- -0.64219 -0.59859 -0.58098 -0.57362 -0.56141 Alpha occ. eigenvalues -- -0.54199 -0.52841 -0.51223 -0.50654 -0.49062 Alpha occ. eigenvalues -- -0.47815 -0.47498 -0.46592 -0.45900 -0.44481 Alpha occ. eigenvalues -- -0.42840 -0.41869 -0.40859 -0.36689 -0.35014 Alpha occ. eigenvalues -- -0.30828 Alpha virt. eigenvalues -- 0.02481 0.03514 0.03673 0.03917 0.05104 Alpha virt. eigenvalues -- 0.05320 0.05546 0.06066 0.06158 0.07453 Alpha virt. eigenvalues -- 0.07639 0.07840 0.08107 0.08372 0.09937 Alpha virt. eigenvalues -- 0.10866 0.11023 0.11284 0.11671 0.12340 Alpha virt. eigenvalues -- 0.12816 0.12956 0.13270 0.13627 0.13709 Alpha virt. eigenvalues -- 0.14450 0.15007 0.15134 0.15360 0.15640 Alpha virt. eigenvalues -- 0.16452 0.16692 0.16926 0.17630 0.18037 Alpha virt. eigenvalues -- 0.18247 0.19195 0.19873 0.20321 0.21036 Alpha virt. eigenvalues -- 0.21705 0.22103 0.22513 0.22703 0.22993 Alpha virt. eigenvalues -- 0.23560 0.24291 0.24933 0.25128 0.25514 Alpha virt. eigenvalues -- 0.25735 0.26054 0.26657 0.27079 0.27506 Alpha virt. eigenvalues -- 0.27737 0.28337 0.28764 0.29750 0.30126 Alpha virt. eigenvalues -- 0.30300 0.30976 0.31580 0.31778 0.32356 Alpha virt. eigenvalues -- 0.32776 0.33134 0.33546 0.34213 0.34376 Alpha virt. eigenvalues -- 0.35111 0.35414 0.35932 0.36344 0.36980 Alpha virt. eigenvalues -- 0.37304 0.37544 0.37938 0.38316 0.38760 Alpha virt. eigenvalues -- 0.39350 0.39469 0.39706 0.40200 0.40924 Alpha virt. eigenvalues -- 0.41348 0.41558 0.41889 0.42179 0.42226 Alpha virt. eigenvalues -- 0.43118 0.43364 0.44434 0.44824 0.44933 Alpha virt. eigenvalues -- 0.45768 0.46009 0.46259 0.46829 0.47118 Alpha virt. eigenvalues -- 0.47336 0.47960 0.48472 0.48776 0.49047 Alpha virt. eigenvalues -- 0.49416 0.50101 0.50714 0.51003 0.51744 Alpha virt. eigenvalues -- 0.51761 0.52729 0.52918 0.53724 0.53931 Alpha virt. eigenvalues -- 0.54295 0.55069 0.55358 0.55637 0.56216 Alpha virt. eigenvalues -- 0.56871 0.57716 0.57894 0.58243 0.58846 Alpha virt. eigenvalues -- 0.59313 0.59665 0.60183 0.60990 0.61046 Alpha virt. eigenvalues -- 0.62188 0.62617 0.63373 0.64403 0.64698 Alpha virt. eigenvalues -- 0.65637 0.66372 0.66781 0.67059 0.68078 Alpha virt. eigenvalues -- 0.68517 0.69606 0.70163 0.70766 0.71954 Alpha virt. eigenvalues -- 0.72372 0.72522 0.72926 0.73907 0.74768 Alpha virt. eigenvalues -- 0.75032 0.75481 0.76619 0.76988 0.77447 Alpha virt. eigenvalues -- 0.78578 0.79534 0.79816 0.79988 0.80193 Alpha virt. eigenvalues -- 0.80742 0.81260 0.81947 0.82720 0.83100 Alpha virt. eigenvalues -- 0.84021 0.84543 0.84948 0.85729 0.86503 Alpha virt. eigenvalues -- 0.87055 0.87169 0.88210 0.88720 0.89120 Alpha virt. eigenvalues -- 0.89836 0.90570 0.91342 0.91431 0.91812 Alpha virt. eigenvalues -- 0.91869 0.92711 0.93565 0.93796 0.94339 Alpha virt. eigenvalues -- 0.94680 0.94815 0.95527 0.96842 0.96894 Alpha virt. eigenvalues -- 0.97410 0.97578 0.97991 0.98375 0.99358 Alpha virt. eigenvalues -- 1.00583 1.00869 1.00908 1.01897 1.02736 Alpha virt. eigenvalues -- 1.03579 1.04243 1.04401 1.04703 1.05072 Alpha virt. eigenvalues -- 1.06830 1.07512 1.08318 1.08598 1.09033 Alpha virt. eigenvalues -- 1.09855 1.10069 1.10428 1.11152 1.11559 Alpha virt. eigenvalues -- 1.12470 1.13033 1.13878 1.14314 1.14596 Alpha virt. eigenvalues -- 1.15350 1.15763 1.16338 1.17005 1.17987 Alpha virt. eigenvalues -- 1.18226 1.19120 1.19830 1.20223 1.21451 Alpha virt. eigenvalues -- 1.21859 1.22227 1.23357 1.24044 1.24167 Alpha virt. eigenvalues -- 1.25245 1.25651 1.26649 1.27937 1.28370 Alpha virt. eigenvalues -- 1.28460 1.29443 1.30230 1.30387 1.31571 Alpha virt. eigenvalues -- 1.31609 1.32893 1.34369 1.35452 1.35961 Alpha virt. eigenvalues -- 1.36451 1.37288 1.37479 1.38187 1.39064 Alpha virt. eigenvalues -- 1.39417 1.40430 1.41467 1.41587 1.42592 Alpha virt. eigenvalues -- 1.42695 1.43595 1.44034 1.44230 1.45302 Alpha virt. eigenvalues -- 1.46515 1.47068 1.47829 1.48887 1.48964 Alpha virt. eigenvalues -- 1.49496 1.50496 1.51322 1.51572 1.52511 Alpha virt. eigenvalues -- 1.53368 1.53680 1.54575 1.55109 1.55637 Alpha virt. eigenvalues -- 1.56472 1.57611 1.57881 1.58575 1.58864 Alpha virt. eigenvalues -- 1.59483 1.59607 1.60446 1.61327 1.61819 Alpha virt. eigenvalues -- 1.62740 1.63435 1.63482 1.64471 1.65147 Alpha virt. eigenvalues -- 1.65294 1.65979 1.66074 1.66631 1.68234 Alpha virt. eigenvalues -- 1.68900 1.69404 1.69537 1.70000 1.71476 Alpha virt. eigenvalues -- 1.71914 1.72711 1.72985 1.73662 1.74803 Alpha virt. eigenvalues -- 1.75626 1.76511 1.76760 1.77858 1.78283 Alpha virt. eigenvalues -- 1.79065 1.79364 1.80169 1.80890 1.82455 Alpha virt. eigenvalues -- 1.82612 1.83920 1.84719 1.85356 1.86093 Alpha virt. eigenvalues -- 1.86969 1.87675 1.87975 1.88852 1.90131 Alpha virt. eigenvalues -- 1.90909 1.91078 1.91898 1.92258 1.93592 Alpha virt. eigenvalues -- 1.94216 1.94461 1.95841 1.96572 1.98305 Alpha virt. eigenvalues -- 1.98799 2.00135 2.00886 2.01529 2.02212 Alpha virt. eigenvalues -- 2.03568 2.05395 2.05430 2.06370 2.07831 Alpha virt. eigenvalues -- 2.10213 2.10356 2.10424 2.11380 2.11592 Alpha virt. eigenvalues -- 2.12077 2.13443 2.14371 2.14864 2.16757 Alpha virt. eigenvalues -- 2.17660 2.18873 2.19096 2.19781 2.20559 Alpha virt. eigenvalues -- 2.21424 2.21925 2.22455 2.23607 2.25140 Alpha virt. eigenvalues -- 2.26047 2.26596 2.26988 2.27928 2.28915 Alpha virt. eigenvalues -- 2.31598 2.32192 2.33514 2.34839 2.35730 Alpha virt. eigenvalues -- 2.36564 2.38727 2.39677 2.39926 2.40399 Alpha virt. eigenvalues -- 2.41877 2.43053 2.43888 2.45283 2.46388 Alpha virt. eigenvalues -- 2.48082 2.49078 2.49978 2.51012 2.51545 Alpha virt. eigenvalues -- 2.53628 2.56945 2.57670 2.60217 2.61254 Alpha virt. eigenvalues -- 2.63254 2.64948 2.65076 2.67123 2.68006 Alpha virt. eigenvalues -- 2.69224 2.71420 2.73107 2.74161 2.75210 Alpha virt. eigenvalues -- 2.75907 2.78345 2.79880 2.80392 2.83079 Alpha virt. eigenvalues -- 2.84591 2.86451 2.87081 2.88870 2.91397 Alpha virt. eigenvalues -- 2.93446 2.94466 2.95571 2.96404 2.98331 Alpha virt. eigenvalues -- 2.99030 3.01342 3.02942 3.05675 3.06617 Alpha virt. eigenvalues -- 3.09018 3.11090 3.13048 3.14698 3.16597 Alpha virt. eigenvalues -- 3.19061 3.19715 3.22639 3.23490 3.24696 Alpha virt. eigenvalues -- 3.25901 3.26541 3.29053 3.30372 3.30972 Alpha virt. eigenvalues -- 3.32513 3.34206 3.37381 3.38196 3.38735 Alpha virt. eigenvalues -- 3.39937 3.40944 3.43149 3.43735 3.44663 Alpha virt. eigenvalues -- 3.45132 3.46206 3.46434 3.48665 3.49670 Alpha virt. eigenvalues -- 3.50591 3.52181 3.52953 3.53060 3.53983 Alpha virt. eigenvalues -- 3.55895 3.57221 3.57940 3.60236 3.60301 Alpha virt. eigenvalues -- 3.61100 3.62196 3.63290 3.64016 3.64863 Alpha virt. eigenvalues -- 3.66120 3.67018 3.67552 3.69043 3.69884 Alpha virt. eigenvalues -- 3.70635 3.71343 3.71922 3.73341 3.74176 Alpha virt. eigenvalues -- 3.74861 3.76109 3.76368 3.79841 3.81148 Alpha virt. eigenvalues -- 3.81317 3.81934 3.83270 3.83959 3.85042 Alpha virt. eigenvalues -- 3.87241 3.88809 3.89537 3.90065 3.91233 Alpha virt. eigenvalues -- 3.92434 3.93086 3.93499 3.95199 3.95999 Alpha virt. eigenvalues -- 3.98379 3.99831 4.00378 4.01275 4.01806 Alpha virt. eigenvalues -- 4.02043 4.03965 4.04592 4.05714 4.07102 Alpha virt. eigenvalues -- 4.09111 4.09968 4.10367 4.12322 4.12637 Alpha virt. eigenvalues -- 4.13882 4.15781 4.17239 4.18430 4.18943 Alpha virt. eigenvalues -- 4.19638 4.20189 4.21632 4.22877 4.24909 Alpha virt. eigenvalues -- 4.24966 4.25981 4.26562 4.28019 4.29676 Alpha virt. eigenvalues -- 4.30055 4.32800 4.33915 4.35651 4.36342 Alpha virt. eigenvalues -- 4.37351 4.38966 4.40061 4.41682 4.43004 Alpha virt. eigenvalues -- 4.44440 4.45883 4.47122 4.49840 4.50711 Alpha virt. eigenvalues -- 4.52792 4.53474 4.54257 4.54790 4.56406 Alpha virt. eigenvalues -- 4.57118 4.58034 4.58824 4.60401 4.62154 Alpha virt. eigenvalues -- 4.62811 4.63432 4.64859 4.65875 4.67886 Alpha virt. eigenvalues -- 4.69362 4.69668 4.70531 4.72162 4.72992 Alpha virt. eigenvalues -- 4.75334 4.76063 4.79381 4.81256 4.82783 Alpha virt. eigenvalues -- 4.83412 4.86704 4.87348 4.87744 4.88834 Alpha virt. eigenvalues -- 4.90976 4.93065 4.94044 4.96619 4.97606 Alpha virt. eigenvalues -- 4.98774 5.01214 5.01923 5.03058 5.03388 Alpha virt. eigenvalues -- 5.04383 5.06103 5.06718 5.08190 5.09277 Alpha virt. eigenvalues -- 5.10515 5.11665 5.12198 5.14367 5.14950 Alpha virt. eigenvalues -- 5.16762 5.18078 5.18962 5.20861 5.22612 Alpha virt. eigenvalues -- 5.23484 5.25519 5.25684 5.28579 5.28895 Alpha virt. eigenvalues -- 5.30714 5.33299 5.34257 5.36437 5.36873 Alpha virt. eigenvalues -- 5.38044 5.39900 5.40678 5.43724 5.44259 Alpha virt. eigenvalues -- 5.47644 5.47929 5.50046 5.52494 5.54785 Alpha virt. eigenvalues -- 5.56269 5.58340 5.60033 5.61725 5.64005 Alpha virt. eigenvalues -- 5.65680 5.71666 5.74178 5.75730 5.81364 Alpha virt. eigenvalues -- 5.82036 5.82872 5.85050 5.87421 5.90959 Alpha virt. eigenvalues -- 5.91609 5.94258 5.95218 5.98815 6.01620 Alpha virt. eigenvalues -- 6.02357 6.04474 6.09284 6.10656 6.13941 Alpha virt. eigenvalues -- 6.19392 6.30229 6.31290 6.33648 6.35786 Alpha virt. eigenvalues -- 6.40378 6.42021 6.45648 6.49577 6.51497 Alpha virt. eigenvalues -- 6.53418 6.57152 6.58622 6.60081 6.62470 Alpha virt. eigenvalues -- 6.63783 6.67284 6.67471 6.69508 6.70992 Alpha virt. eigenvalues -- 6.73333 6.76236 6.77004 6.78491 6.81421 Alpha virt. eigenvalues -- 6.84813 6.87211 6.90470 6.93719 6.95101 Alpha virt. eigenvalues -- 6.96637 6.99383 7.01260 7.04183 7.06805 Alpha virt. eigenvalues -- 7.08006 7.10564 7.12240 7.14035 7.17704 Alpha virt. eigenvalues -- 7.18655 7.25758 7.27437 7.35727 7.39976 Alpha virt. eigenvalues -- 7.46840 7.49916 7.55173 7.55430 7.61174 Alpha virt. eigenvalues -- 7.72558 7.85433 7.89090 7.97959 8.04114 Alpha virt. eigenvalues -- 8.11730 8.33874 8.45960 14.43972 14.97973 Alpha virt. eigenvalues -- 15.76055 15.80141 17.07208 17.46601 17.91085 Alpha virt. eigenvalues -- 18.36205 18.56860 19.44545 Beta occ. eigenvalues -- -19.32859 -19.32457 -19.31442 -19.29633 -10.36683 Beta occ. eigenvalues -- -10.36024 -10.31502 -10.29562 -10.28517 -10.28045 Beta occ. eigenvalues -- -1.23192 -1.21442 -1.03561 -0.98020 -0.89240 Beta occ. eigenvalues -- -0.85953 -0.79709 -0.78770 -0.69459 -0.66790 Beta occ. eigenvalues -- -0.64033 -0.58942 -0.57549 -0.56646 -0.55544 Beta occ. eigenvalues -- -0.53142 -0.52395 -0.50688 -0.49292 -0.48738 Beta occ. eigenvalues -- -0.47521 -0.47313 -0.46241 -0.45488 -0.43660 Beta occ. eigenvalues -- -0.42243 -0.41644 -0.39195 -0.36084 -0.33566 Beta virt. eigenvalues -- -0.04849 0.02555 0.03550 0.03752 0.03974 Beta virt. eigenvalues -- 0.05181 0.05358 0.05604 0.06169 0.06280 Beta virt. eigenvalues -- 0.07552 0.07691 0.07933 0.08220 0.08455 Beta virt. eigenvalues -- 0.10136 0.10944 0.11095 0.11369 0.11812 Beta virt. eigenvalues -- 0.12391 0.12980 0.13103 0.13387 0.13737 Beta virt. eigenvalues -- 0.13825 0.14545 0.15057 0.15204 0.15464 Beta virt. eigenvalues -- 0.15687 0.16596 0.16759 0.17016 0.17699 Beta virt. eigenvalues -- 0.18096 0.18402 0.19271 0.20093 0.20576 Beta virt. eigenvalues -- 0.21096 0.21880 0.22273 0.22710 0.22812 Beta virt. eigenvalues -- 0.23171 0.23686 0.24404 0.25045 0.25318 Beta virt. eigenvalues -- 0.25631 0.25842 0.26288 0.26774 0.27217 Beta virt. eigenvalues -- 0.27590 0.27946 0.28469 0.28853 0.29853 Beta virt. eigenvalues -- 0.30256 0.30417 0.31200 0.31736 0.31979 Beta virt. eigenvalues -- 0.32492 0.32905 0.33252 0.33631 0.34302 Beta virt. eigenvalues -- 0.34499 0.35238 0.35494 0.36101 0.36487 Beta virt. eigenvalues -- 0.37090 0.37373 0.37613 0.38251 0.38414 Beta virt. eigenvalues -- 0.38917 0.39506 0.39593 0.39795 0.40502 Beta virt. eigenvalues -- 0.41010 0.41444 0.41642 0.41976 0.42313 Beta virt. eigenvalues -- 0.42689 0.43210 0.43457 0.44487 0.44888 Beta virt. eigenvalues -- 0.45086 0.45870 0.46191 0.46332 0.47027 Beta virt. eigenvalues -- 0.47215 0.47454 0.48160 0.48674 0.48903 Beta virt. eigenvalues -- 0.49130 0.49538 0.50234 0.50775 0.51091 Beta virt. eigenvalues -- 0.51864 0.51931 0.52776 0.52987 0.53819 Beta virt. eigenvalues -- 0.54112 0.54866 0.55153 0.55506 0.55712 Beta virt. eigenvalues -- 0.56443 0.57119 0.57812 0.58013 0.58281 Beta virt. eigenvalues -- 0.58872 0.59416 0.59762 0.60237 0.61010 Beta virt. eigenvalues -- 0.61124 0.62334 0.62844 0.63516 0.64465 Beta virt. eigenvalues -- 0.64770 0.65679 0.66422 0.66843 0.67075 Beta virt. eigenvalues -- 0.68201 0.68609 0.69727 0.70220 0.70838 Beta virt. eigenvalues -- 0.72044 0.72425 0.72618 0.73015 0.73946 Beta virt. eigenvalues -- 0.74838 0.75133 0.75552 0.76702 0.77021 Beta virt. eigenvalues -- 0.77635 0.78668 0.79583 0.79864 0.80091 Beta virt. eigenvalues -- 0.80324 0.80803 0.81285 0.82097 0.82784 Beta virt. eigenvalues -- 0.83169 0.84106 0.84629 0.85031 0.85838 Beta virt. eigenvalues -- 0.86586 0.87141 0.87274 0.88304 0.88809 Beta virt. eigenvalues -- 0.89193 0.89935 0.90629 0.91427 0.91532 Beta virt. eigenvalues -- 0.91868 0.91923 0.92760 0.93669 0.93942 Beta virt. eigenvalues -- 0.94414 0.94749 0.94964 0.95655 0.96925 Beta virt. eigenvalues -- 0.97013 0.97482 0.97705 0.98085 0.98470 Beta virt. eigenvalues -- 0.99444 1.00640 1.00946 1.01066 1.02033 Beta virt. eigenvalues -- 1.02809 1.03628 1.04392 1.04507 1.04895 Beta virt. eigenvalues -- 1.05108 1.06898 1.07687 1.08366 1.08682 Beta virt. eigenvalues -- 1.09140 1.09956 1.10132 1.10515 1.11196 Beta virt. eigenvalues -- 1.11656 1.12519 1.13056 1.13928 1.14458 Beta virt. eigenvalues -- 1.14784 1.15434 1.15811 1.16392 1.17086 Beta virt. eigenvalues -- 1.18062 1.18328 1.19238 1.19918 1.20319 Beta virt. eigenvalues -- 1.21477 1.21907 1.22295 1.23447 1.24063 Beta virt. eigenvalues -- 1.24329 1.25305 1.25782 1.26686 1.27976 Beta virt. eigenvalues -- 1.28472 1.28501 1.29567 1.30278 1.30466 Beta virt. eigenvalues -- 1.31624 1.31690 1.32959 1.34417 1.35594 Beta virt. eigenvalues -- 1.36053 1.36531 1.37335 1.37581 1.38236 Beta virt. eigenvalues -- 1.39146 1.39501 1.40482 1.41544 1.41662 Beta virt. eigenvalues -- 1.42643 1.42792 1.43672 1.44146 1.44266 Beta virt. eigenvalues -- 1.45353 1.46604 1.47131 1.47912 1.49045 Beta virt. eigenvalues -- 1.49164 1.49647 1.50548 1.51395 1.51728 Beta virt. eigenvalues -- 1.52573 1.53470 1.53853 1.54743 1.55215 Beta virt. eigenvalues -- 1.55719 1.56651 1.57668 1.58040 1.58649 Beta virt. eigenvalues -- 1.58989 1.59626 1.59699 1.60557 1.61511 Beta virt. eigenvalues -- 1.61888 1.62803 1.63521 1.63614 1.64595 Beta virt. eigenvalues -- 1.65260 1.65390 1.66058 1.66227 1.66836 Beta virt. eigenvalues -- 1.68456 1.68997 1.69470 1.69604 1.70112 Beta virt. eigenvalues -- 1.71601 1.72020 1.72850 1.73096 1.73860 Beta virt. eigenvalues -- 1.74979 1.75720 1.76743 1.77039 1.78002 Beta virt. eigenvalues -- 1.78457 1.79170 1.79443 1.80441 1.80973 Beta virt. eigenvalues -- 1.82625 1.82768 1.84105 1.84873 1.85617 Beta virt. eigenvalues -- 1.86207 1.87066 1.87893 1.88035 1.89089 Beta virt. eigenvalues -- 1.90315 1.90995 1.91254 1.92094 1.92447 Beta virt. eigenvalues -- 1.93735 1.94408 1.94579 1.95977 1.96672 Beta virt. eigenvalues -- 1.98532 1.98969 2.00522 2.01077 2.01715 Beta virt. eigenvalues -- 2.02291 2.03685 2.05501 2.05721 2.06639 Beta virt. eigenvalues -- 2.07977 2.10352 2.10479 2.10530 2.11486 Beta virt. eigenvalues -- 2.11702 2.12340 2.13564 2.14576 2.14985 Beta virt. eigenvalues -- 2.16926 2.17778 2.18967 2.19196 2.19959 Beta virt. eigenvalues -- 2.20773 2.21517 2.22060 2.22642 2.24033 Beta virt. eigenvalues -- 2.25268 2.26185 2.26751 2.27154 2.28124 Beta virt. eigenvalues -- 2.29126 2.32175 2.32395 2.33713 2.34933 Beta virt. eigenvalues -- 2.36036 2.36716 2.38880 2.39943 2.40099 Beta virt. eigenvalues -- 2.40558 2.42181 2.43272 2.44109 2.45412 Beta virt. eigenvalues -- 2.46577 2.48301 2.49485 2.50260 2.51151 Beta virt. eigenvalues -- 2.51709 2.53872 2.57271 2.57962 2.60445 Beta virt. eigenvalues -- 2.61463 2.63916 2.65167 2.65326 2.67257 Beta virt. eigenvalues -- 2.68202 2.69392 2.71629 2.73288 2.74291 Beta virt. eigenvalues -- 2.75386 2.76103 2.78644 2.80080 2.80481 Beta virt. eigenvalues -- 2.83278 2.84939 2.86695 2.87367 2.89016 Beta virt. eigenvalues -- 2.91768 2.93881 2.94737 2.95870 2.96775 Beta virt. eigenvalues -- 2.98800 2.99236 3.01467 3.03099 3.05935 Beta virt. eigenvalues -- 3.06965 3.09351 3.11297 3.13254 3.14877 Beta virt. eigenvalues -- 3.16676 3.19295 3.20024 3.22805 3.23717 Beta virt. eigenvalues -- 3.25119 3.26063 3.26801 3.29203 3.30559 Beta virt. eigenvalues -- 3.31208 3.32885 3.34447 3.37612 3.38532 Beta virt. eigenvalues -- 3.39243 3.40384 3.41111 3.43336 3.43960 Beta virt. eigenvalues -- 3.45053 3.45327 3.46415 3.46758 3.48922 Beta virt. eigenvalues -- 3.50005 3.50773 3.52382 3.53114 3.53143 Beta virt. eigenvalues -- 3.54344 3.56094 3.57440 3.58250 3.60325 Beta virt. eigenvalues -- 3.60759 3.61384 3.62398 3.63538 3.64317 Beta virt. eigenvalues -- 3.65213 3.66423 3.67312 3.67853 3.69180 Beta virt. eigenvalues -- 3.70129 3.70983 3.71693 3.72171 3.73509 Beta virt. eigenvalues -- 3.74461 3.75098 3.76207 3.76538 3.79960 Beta virt. eigenvalues -- 3.81320 3.81571 3.82731 3.83580 3.84530 Beta virt. eigenvalues -- 3.85186 3.87483 3.89063 3.89740 3.90224 Beta virt. eigenvalues -- 3.91598 3.92617 3.93302 3.93699 3.95387 Beta virt. eigenvalues -- 3.96507 3.98777 4.00091 4.00652 4.01459 Beta virt. eigenvalues -- 4.02075 4.02377 4.04066 4.04724 4.06138 Beta virt. eigenvalues -- 4.07386 4.09223 4.10367 4.10661 4.12636 Beta virt. eigenvalues -- 4.12888 4.14095 4.15943 4.17540 4.18775 Beta virt. eigenvalues -- 4.19128 4.19818 4.20722 4.21883 4.23155 Beta virt. eigenvalues -- 4.25145 4.25245 4.26494 4.26669 4.28213 Beta virt. eigenvalues -- 4.29817 4.30600 4.33055 4.34144 4.36074 Beta virt. eigenvalues -- 4.36496 4.37611 4.39360 4.40404 4.41805 Beta virt. eigenvalues -- 4.43294 4.44644 4.46001 4.47394 4.49946 Beta virt. eigenvalues -- 4.50848 4.53063 4.53613 4.54449 4.54956 Beta virt. eigenvalues -- 4.56586 4.57472 4.58241 4.58998 4.60627 Beta virt. eigenvalues -- 4.62311 4.63085 4.63727 4.64944 4.66095 Beta virt. eigenvalues -- 4.67998 4.69657 4.69843 4.70630 4.72329 Beta virt. eigenvalues -- 4.73387 4.75476 4.76215 4.79542 4.81468 Beta virt. eigenvalues -- 4.83075 4.83633 4.86956 4.87633 4.87893 Beta virt. eigenvalues -- 4.89316 4.91225 4.93242 4.94227 4.96774 Beta virt. eigenvalues -- 4.97749 4.99053 5.01400 5.02267 5.03237 Beta virt. eigenvalues -- 5.03625 5.04698 5.06336 5.07018 5.08417 Beta virt. eigenvalues -- 5.09384 5.10673 5.11836 5.12372 5.14536 Beta virt. eigenvalues -- 5.15229 5.16911 5.18271 5.19062 5.21034 Beta virt. eigenvalues -- 5.22821 5.23623 5.25657 5.25879 5.28892 Beta virt. eigenvalues -- 5.29125 5.30909 5.33478 5.34402 5.36715 Beta virt. eigenvalues -- 5.37256 5.38136 5.40010 5.40807 5.43862 Beta virt. eigenvalues -- 5.44462 5.47808 5.48317 5.50260 5.52632 Beta virt. eigenvalues -- 5.55039 5.56371 5.58621 5.60089 5.62118 Beta virt. eigenvalues -- 5.64262 5.66114 5.72081 5.74643 5.76223 Beta virt. eigenvalues -- 5.82026 5.82454 5.83046 5.85266 5.87905 Beta virt. eigenvalues -- 5.91110 5.91715 5.94391 5.95434 5.99041 Beta virt. eigenvalues -- 6.01690 6.02562 6.04622 6.09384 6.10848 Beta virt. eigenvalues -- 6.14170 6.19520 6.30946 6.31454 6.33772 Beta virt. eigenvalues -- 6.36499 6.40784 6.42543 6.46082 6.50110 Beta virt. eigenvalues -- 6.51580 6.53976 6.57439 6.58874 6.60129 Beta virt. eigenvalues -- 6.62644 6.64122 6.67622 6.68393 6.69746 Beta virt. eigenvalues -- 6.71338 6.74425 6.76460 6.77531 6.78710 Beta virt. eigenvalues -- 6.81662 6.84853 6.87355 6.90597 6.93973 Beta virt. eigenvalues -- 6.96571 6.96800 6.99617 7.01598 7.04512 Beta virt. eigenvalues -- 7.07880 7.08668 7.11078 7.13274 7.14787 Beta virt. eigenvalues -- 7.17879 7.19516 7.27600 7.28341 7.35989 Beta virt. eigenvalues -- 7.41191 7.47591 7.50613 7.55491 7.56396 Beta virt. eigenvalues -- 7.62571 7.73002 7.86291 7.89380 8.00105 Beta virt. eigenvalues -- 8.05421 8.11879 8.33969 8.46418 14.45251 Beta virt. eigenvalues -- 14.98059 15.76138 15.80281 17.07739 17.46674 Beta virt. eigenvalues -- 17.91118 18.36373 18.57365 19.44570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.167017 0.430637 0.486619 0.423691 -0.810181 0.012148 2 H 0.430637 0.396618 -0.003302 -0.016967 -0.066240 -0.016514 3 H 0.486619 -0.003302 0.467220 -0.014549 -0.054779 -0.102258 4 H 0.423691 -0.016967 -0.014549 0.401551 -0.056121 0.010764 5 C -0.810181 -0.066240 -0.054779 -0.056121 7.477015 -1.071860 6 C 0.012148 -0.016514 -0.102258 0.010764 -1.071860 6.947456 7 H -0.107763 -0.012726 -0.059806 0.005972 -0.218562 0.670951 8 C -0.042745 0.011885 0.019494 -0.007859 0.238173 -0.521687 9 H 0.004545 0.000752 -0.001317 -0.000017 -0.040171 0.083239 10 H -0.002761 0.000712 0.003208 -0.001034 0.042581 -0.426059 11 C 0.000220 0.000422 0.001712 0.000122 -0.021995 -0.032719 12 H 0.000964 0.000063 -0.000097 0.000060 -0.003115 -0.009749 13 H 0.001498 0.000054 0.000003 0.000017 -0.016806 0.033295 14 H -0.001976 -0.000129 -0.000016 0.000101 0.026243 -0.041755 15 C -0.159585 -0.015228 0.004047 -0.025544 -0.571949 0.015239 16 H 0.029653 -0.002048 0.003897 0.002081 -0.100096 -0.014830 17 H -0.031796 0.002979 -0.001923 -0.003836 0.078827 -0.000525 18 H -0.034374 -0.000207 -0.004423 -0.005599 -0.106884 0.010861 19 O 0.039302 0.001415 0.012347 0.006951 -0.728512 0.242763 20 O 0.003103 0.002053 -0.004944 -0.001272 -0.082613 0.146249 21 O -0.003121 0.005360 -0.013890 0.006808 0.069059 -0.385807 22 O -0.006273 -0.005749 -0.006510 0.000811 -0.008457 -0.096634 23 H -0.000563 0.000211 0.000075 -0.000101 0.002788 -0.049018 7 8 9 10 11 12 1 C -0.107763 -0.042745 0.004545 -0.002761 0.000220 0.000964 2 H -0.012726 0.011885 0.000752 0.000712 0.000422 0.000063 3 H -0.059806 0.019494 -0.001317 0.003208 0.001712 -0.000097 4 H 0.005972 -0.007859 -0.000017 -0.001034 0.000122 0.000060 5 C -0.218562 0.238173 -0.040171 0.042581 -0.021995 -0.003115 6 C 0.670951 -0.521687 0.083239 -0.426059 -0.032719 -0.009749 7 H 0.763522 -0.303294 0.011073 -0.028794 -0.028180 -0.008538 8 C -0.303294 6.861784 0.054299 0.510483 -0.115645 -0.023421 9 H 0.011073 0.054299 0.406047 -0.029053 -0.013919 0.002021 10 H -0.028794 0.510483 -0.029053 0.740234 -0.119418 -0.003484 11 C -0.028180 -0.115645 -0.013919 -0.119418 6.093314 0.400062 12 H -0.008538 -0.023421 0.002021 -0.003484 0.400062 0.338474 13 H 0.005955 -0.076481 -0.000215 -0.042322 0.480246 0.000639 14 H -0.004048 0.033641 -0.014526 0.004708 0.362097 0.000098 15 C 0.035060 -0.094648 -0.013536 -0.001205 -0.006025 -0.000391 16 H -0.001601 -0.008404 -0.007400 -0.007273 -0.003858 -0.000116 17 H 0.000563 0.005066 -0.000226 -0.005325 0.000712 -0.000182 18 H 0.001561 -0.000816 -0.000447 -0.001041 -0.000405 0.000000 19 O 0.027231 0.050756 0.050571 0.011008 0.001820 0.000285 20 O 0.009569 -0.273896 0.063498 -0.049965 0.007756 0.000446 21 O -0.085035 0.121825 -0.002061 0.079188 0.000912 0.000111 22 O 0.009401 -0.045129 0.007749 -0.027867 0.004753 0.010953 23 H -0.007959 0.043765 0.000388 0.012516 0.004721 0.001136 13 14 15 16 17 18 1 C 0.001498 -0.001976 -0.159585 0.029653 -0.031796 -0.034374 2 H 0.000054 -0.000129 -0.015228 -0.002048 0.002979 -0.000207 3 H 0.000003 -0.000016 0.004047 0.003897 -0.001923 -0.004423 4 H 0.000017 0.000101 -0.025544 0.002081 -0.003836 -0.005599 5 C -0.016806 0.026243 -0.571949 -0.100096 0.078827 -0.106884 6 C 0.033295 -0.041755 0.015239 -0.014830 -0.000525 0.010861 7 H 0.005955 -0.004048 0.035060 -0.001601 0.000563 0.001561 8 C -0.076481 0.033641 -0.094648 -0.008404 0.005066 -0.000816 9 H -0.000215 -0.014526 -0.013536 -0.007400 -0.000226 -0.000447 10 H -0.042322 0.004708 -0.001205 -0.007273 -0.005325 -0.001041 11 C 0.480246 0.362097 -0.006025 -0.003858 0.000712 -0.000405 12 H 0.000639 0.000098 -0.000391 -0.000116 -0.000182 0.000000 13 H 0.412153 -0.010949 0.001409 0.000192 0.000150 -0.000136 14 H -0.010949 0.370253 -0.002977 -0.000834 -0.000016 -0.000094 15 C 0.001409 -0.002977 6.825224 0.435559 0.328547 0.493406 16 H 0.000192 -0.000834 0.435559 0.399256 -0.023618 -0.000637 17 H 0.000150 -0.000016 0.328547 -0.023618 0.390969 0.004016 18 H -0.000136 -0.000094 0.493406 -0.000637 0.004016 0.391631 19 O 0.001842 0.000075 0.099660 -0.001718 -0.012001 0.000015 20 O -0.000274 -0.003292 -0.036069 0.013634 -0.002138 0.009211 21 O -0.004387 0.004364 0.016690 0.003318 0.000519 0.003746 22 O 0.000178 -0.003390 -0.005490 -0.003855 -0.003556 -0.000383 23 H 0.000493 -0.000478 0.000854 -0.001213 0.000524 0.000021 19 20 21 22 23 1 C 0.039302 0.003103 -0.003121 -0.006273 -0.000563 2 H 0.001415 0.002053 0.005360 -0.005749 0.000211 3 H 0.012347 -0.004944 -0.013890 -0.006510 0.000075 4 H 0.006951 -0.001272 0.006808 0.000811 -0.000101 5 C -0.728512 -0.082613 0.069059 -0.008457 0.002788 6 C 0.242763 0.146249 -0.385807 -0.096634 -0.049018 7 H 0.027231 0.009569 -0.085035 0.009401 -0.007959 8 C 0.050756 -0.273896 0.121825 -0.045129 0.043765 9 H 0.050571 0.063498 -0.002061 0.007749 0.000388 10 H 0.011008 -0.049965 0.079188 -0.027867 0.012516 11 C 0.001820 0.007756 0.000912 0.004753 0.004721 12 H 0.000285 0.000446 0.000111 0.010953 0.001136 13 H 0.001842 -0.000274 -0.004387 0.000178 0.000493 14 H 0.000075 -0.003292 0.004364 -0.003390 -0.000478 15 C 0.099660 -0.036069 0.016690 -0.005490 0.000854 16 H -0.001718 0.013634 0.003318 -0.003855 -0.001213 17 H -0.012001 -0.002138 0.000519 -0.003556 0.000524 18 H 0.000015 0.009211 0.003746 -0.000383 0.000021 19 O 9.046276 -0.236820 0.013780 -0.001296 -0.000068 20 O -0.236820 9.024367 0.000331 -0.000312 -0.000167 21 O 0.013780 0.000331 8.870102 -0.136377 0.032949 22 O -0.001296 -0.000312 -0.136377 8.459689 0.185582 23 H -0.000068 -0.000167 0.032949 0.185582 0.605640 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014680 -0.003064 -0.000094 0.003229 -0.028950 0.013621 2 H -0.003064 0.000828 0.000924 -0.001528 0.008483 -0.004931 3 H -0.000094 0.000924 -0.000617 -0.000754 0.000368 0.000824 4 H 0.003229 -0.001528 -0.000754 0.002774 -0.011851 0.005641 5 C -0.028950 0.008483 0.000368 -0.011851 0.118855 -0.053493 6 C 0.013621 -0.004931 0.000824 0.005641 -0.053493 0.071003 7 H 0.002953 -0.000562 -0.000722 0.000761 -0.025244 0.030801 8 C -0.013532 0.001157 -0.000294 -0.002035 0.058254 -0.124311 9 H -0.000183 -0.000124 -0.000319 0.000089 -0.008285 0.007291 10 H -0.002009 0.000146 -0.000014 -0.000233 0.005810 -0.024746 11 C 0.000592 -0.000035 0.000269 0.000063 0.000505 0.007751 12 H -0.000109 -0.000014 0.000015 -0.000004 0.000185 0.000696 13 H 0.000303 -0.000001 0.000022 0.000023 0.000229 0.002238 14 H -0.000264 0.000043 -0.000016 -0.000058 0.000914 -0.000903 15 C 0.002795 -0.000345 -0.000621 0.000851 -0.015384 0.030090 16 H 0.000592 -0.000072 0.000021 0.000252 -0.004866 0.001981 17 H 0.000773 -0.000279 0.000035 0.000147 -0.001587 -0.000285 18 H -0.000848 0.000051 -0.000021 -0.000300 0.002594 0.000372 19 O 0.004136 -0.000690 -0.000536 0.003089 -0.006377 -0.012669 20 O 0.006384 -0.000492 0.000392 0.000592 -0.011005 0.044821 21 O -0.000155 0.000249 0.000093 -0.000347 0.000624 -0.023197 22 O 0.000239 0.000040 -0.000021 0.000021 -0.000300 0.003140 23 H -0.000002 -0.000013 -0.000002 0.000005 0.000100 -0.000060 7 8 9 10 11 12 1 C 0.002953 -0.013532 -0.000183 -0.002009 0.000592 -0.000109 2 H -0.000562 0.001157 -0.000124 0.000146 -0.000035 -0.000014 3 H -0.000722 -0.000294 -0.000319 -0.000014 0.000269 0.000015 4 H 0.000761 -0.002035 0.000089 -0.000233 0.000063 -0.000004 5 C -0.025244 0.058254 -0.008285 0.005810 0.000505 0.000185 6 C 0.030801 -0.124311 0.007291 -0.024746 0.007751 0.000696 7 H 0.011745 -0.015891 0.002588 -0.005884 -0.001555 -0.000706 8 C -0.015891 0.862411 -0.010585 0.050556 -0.008918 -0.008591 9 H 0.002588 -0.010585 -0.094102 -0.003498 0.004425 -0.001183 10 H -0.005884 0.050556 -0.003498 -0.016303 0.007151 0.002406 11 C -0.001555 -0.008918 0.004425 0.007151 -0.020723 0.016684 12 H -0.000706 -0.008591 -0.001183 0.002406 0.016684 0.020747 13 H 0.001173 -0.007108 0.003497 -0.002810 -0.003708 -0.003222 14 H -0.000290 0.001397 0.000843 -0.000263 0.000831 0.000078 15 C 0.003465 -0.027801 0.000046 -0.003307 0.001243 -0.000079 16 H 0.000261 0.000327 -0.000198 -0.000579 0.000073 -0.000070 17 H 0.000136 -0.000955 0.000456 -0.000112 0.000005 0.000001 18 H -0.000019 0.000932 -0.000464 0.000091 0.000019 0.000005 19 O -0.003169 0.038875 -0.001791 0.002072 -0.002948 -0.000039 20 O 0.010082 -0.164904 -0.021170 -0.012686 0.004263 0.000184 21 O -0.003854 0.006507 -0.002556 0.006445 0.000131 0.000254 22 O -0.001060 0.000572 0.000296 -0.000994 0.000538 -0.000383 23 H -0.000234 -0.000851 -0.000018 -0.000010 0.000234 0.000069 13 14 15 16 17 18 1 C 0.000303 -0.000264 0.002795 0.000592 0.000773 -0.000848 2 H -0.000001 0.000043 -0.000345 -0.000072 -0.000279 0.000051 3 H 0.000022 -0.000016 -0.000621 0.000021 0.000035 -0.000021 4 H 0.000023 -0.000058 0.000851 0.000252 0.000147 -0.000300 5 C 0.000229 0.000914 -0.015384 -0.004866 -0.001587 0.002594 6 C 0.002238 -0.000903 0.030090 0.001981 -0.000285 0.000372 7 H 0.001173 -0.000290 0.003465 0.000261 0.000136 -0.000019 8 C -0.007108 0.001397 -0.027801 0.000327 -0.000955 0.000932 9 H 0.003497 0.000843 0.000046 -0.000198 0.000456 -0.000464 10 H -0.002810 -0.000263 -0.003307 -0.000579 -0.000112 0.000091 11 C -0.003708 0.000831 0.001243 0.000073 0.000005 0.000019 12 H -0.003222 0.000078 -0.000079 -0.000070 0.000001 0.000005 13 H 0.006317 0.002136 0.000282 0.000147 -0.000017 -0.000015 14 H 0.002136 0.003221 -0.000069 -0.000032 0.000008 0.000007 15 C 0.000282 -0.000069 0.001928 0.002422 0.001919 -0.001751 16 H 0.000147 -0.000032 0.002422 0.003439 -0.000304 -0.001089 17 H -0.000017 0.000008 0.001919 -0.000304 -0.001084 0.000666 18 H -0.000015 0.000007 -0.001751 -0.001089 0.000666 0.000846 19 O -0.000918 -0.000308 -0.003549 0.001106 -0.000201 -0.001554 20 O 0.003408 -0.000422 0.009887 -0.002299 0.000456 0.000494 21 O -0.000443 0.000165 -0.003237 -0.000700 0.000422 0.000074 22 O 0.000145 0.000047 0.000278 -0.000006 0.000116 -0.000016 23 H -0.000012 0.000003 -0.000094 -0.000016 -0.000016 0.000001 19 20 21 22 23 1 C 0.004136 0.006384 -0.000155 0.000239 -0.000002 2 H -0.000690 -0.000492 0.000249 0.000040 -0.000013 3 H -0.000536 0.000392 0.000093 -0.000021 -0.000002 4 H 0.003089 0.000592 -0.000347 0.000021 0.000005 5 C -0.006377 -0.011005 0.000624 -0.000300 0.000100 6 C -0.012669 0.044821 -0.023197 0.003140 -0.000060 7 H -0.003169 0.010082 -0.003854 -0.001060 -0.000234 8 C 0.038875 -0.164904 0.006507 0.000572 -0.000851 9 H -0.001791 -0.021170 -0.002556 0.000296 -0.000018 10 H 0.002072 -0.012686 0.006445 -0.000994 -0.000010 11 C -0.002948 0.004263 0.000131 0.000538 0.000234 12 H -0.000039 0.000184 0.000254 -0.000383 0.000069 13 H -0.000918 0.003408 -0.000443 0.000145 -0.000012 14 H -0.000308 -0.000422 0.000165 0.000047 0.000003 15 C -0.003549 0.009887 -0.003237 0.000278 -0.000094 16 H 0.001106 -0.002299 -0.000700 -0.000006 -0.000016 17 H -0.000201 0.000456 0.000422 0.000116 -0.000016 18 H -0.001554 0.000494 0.000074 -0.000016 0.000001 19 O 0.052072 -0.032193 0.001701 -0.000160 0.000008 20 O -0.032193 0.531547 -0.003132 0.000278 0.000010 21 O 0.001701 -0.003132 0.054454 0.000110 0.000033 22 O -0.000160 0.000278 0.000110 -0.001241 0.000694 23 H 0.000008 0.000010 0.000033 0.000694 -0.000274 Mulliken charges and spin densities: 1 2 1 C -1.398260 0.001087 2 H 0.285949 -0.000232 3 H 0.269192 -0.001066 4 H 0.273970 0.000426 5 C 2.023655 0.029579 6 C 0.596450 -0.024325 7 H 0.325447 0.004774 8 C -0.437148 0.635212 9 H 0.438705 -0.124945 10 H 0.340962 0.001229 11 C -1.016706 0.006889 12 H 0.293781 0.026926 13 H 0.213446 0.001667 14 H 0.282902 0.007067 15 C -1.323046 -0.001030 16 H 0.289912 0.000390 17 H 0.272270 0.000298 18 H 0.240979 0.000074 19 O -0.625684 0.035958 20 O -0.588454 0.364492 21 O -0.598385 0.033641 22 O -0.327841 0.002334 23 H 0.167905 -0.000445 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.569149 0.000215 5 C 2.023655 0.029579 6 C 0.921896 -0.019551 8 C -0.096186 0.636441 11 C -0.226576 0.042549 15 C -0.519886 -0.000268 19 O -0.625684 0.035958 20 O -0.149750 0.239547 21 O -0.598385 0.033641 22 O -0.159935 0.001889 APT charges: 1 1 C -2.643451 2 H 0.535018 3 H 0.557054 4 H 0.849611 5 C 1.650227 6 C -0.306310 7 H 0.634301 8 C -0.190426 9 H 0.521722 10 H 0.632292 11 C -2.462857 12 H 0.633351 13 H 0.832569 14 H 0.522474 15 C -2.152707 16 H 0.404074 17 H 0.599555 18 H 0.852481 19 O -0.356447 20 O -0.622080 21 O -0.403255 22 O -0.877128 23 H 0.789934 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.701767 5 C 1.650227 6 C 0.327991 8 C 0.441865 11 C -0.474464 15 C -0.296598 19 O -0.356447 20 O -0.100359 21 O -0.403255 22 O -0.087194 Electronic spatial extent (au): = 1559.1076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4323 Y= -1.1743 Z= 1.0644 Tot= 2.9031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3093 YY= -65.2561 ZZ= -59.2686 XY= -6.7887 XZ= -3.4227 YZ= -1.1253 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9687 YY= -3.9781 ZZ= 2.0094 XY= -6.7887 XZ= -3.4227 YZ= -1.1253 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.3042 YYY= -4.9299 ZZZ= 1.0575 XYY= -11.9392 XXY= -13.5697 XXZ= 13.7656 XZZ= -6.4442 YZZ= -2.7156 YYZ= 4.2331 XYZ= 7.2824 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -913.4655 YYYY= -721.2162 ZZZZ= -276.8872 XXXY= 41.9161 XXXZ= -37.0048 YYYX= 10.6438 YYYZ= -8.0480 ZZZX= -10.3898 ZZZY= -2.2489 XXYY= -278.7660 XXZZ= -202.0927 YYZZ= -162.3029 XXYZ= -20.8093 YYXZ= -17.1275 ZZXY= 13.8486 N-N= 6.133076030281D+02 E-N=-2.484438719510D+03 KE= 5.336600637505D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.130 3.671 105.196 -1.455 2.910 98.559 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00097 -1.09378 -0.39029 -0.36484 2 H(1) -0.00011 -0.48133 -0.17175 -0.16055 3 H(1) -0.00004 -0.16599 -0.05923 -0.05537 4 H(1) 0.00022 0.97947 0.34950 0.32672 5 C(13) 0.00004 0.04419 0.01577 0.01474 6 C(13) 0.00969 10.89747 3.88849 3.63501 7 H(1) 0.00173 7.71422 2.75263 2.57319 8 C(13) 0.07150 80.37792 28.68084 26.81119 9 H(1) -0.02473 -110.55931 -39.45031 -36.87862 10 H(1) -0.00601 -26.84535 -9.57909 -8.95464 11 C(13) -0.00815 -9.16297 -3.26958 -3.05644 12 H(1) 0.02028 90.62943 32.33883 30.23073 13 H(1) 0.00236 10.55810 3.76739 3.52180 14 H(1) 0.00417 18.62761 6.64680 6.21350 15 C(13) 0.00057 0.63642 0.22709 0.21229 16 H(1) -0.00009 -0.42198 -0.15057 -0.14076 17 H(1) -0.00002 -0.08284 -0.02956 -0.02763 18 H(1) 0.00072 3.20181 1.14248 1.06801 19 O(17) 0.01925 -11.66626 -4.16281 -3.89145 20 O(17) 0.02828 -17.14512 -6.11781 -5.71900 21 O(17) 0.02991 -18.13078 -6.46951 -6.04778 22 O(17) -0.00084 0.50946 0.18179 0.16994 23 H(1) 0.00005 0.23865 0.08516 0.07960 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000730 0.000896 -0.000166 2 Atom -0.001001 0.002398 -0.001396 3 Atom -0.001046 0.000372 0.000674 4 Atom 0.000015 0.001309 -0.001324 5 Atom 0.040758 -0.012733 -0.028024 6 Atom -0.002255 -0.001592 0.003847 7 Atom -0.004808 0.001627 0.003181 8 Atom 0.347370 0.022677 -0.370047 9 Atom 0.183642 -0.070460 -0.113182 10 Atom -0.014879 -0.030600 0.045479 11 Atom 0.027361 -0.015015 -0.012347 12 Atom 0.007652 -0.002743 -0.004909 13 Atom 0.002995 0.004618 -0.007613 14 Atom -0.003988 -0.004342 0.008330 15 Atom -0.002065 0.000542 0.001523 16 Atom -0.001429 -0.000018 0.001447 17 Atom -0.001057 0.002462 -0.001405 18 Atom 0.000914 0.000949 -0.001863 19 Atom 0.274384 -0.120293 -0.154091 20 Atom 1.596568 -0.772963 -0.823605 21 Atom -0.068904 0.169581 -0.100677 22 Atom -0.001192 0.005734 -0.004542 23 Atom 0.000603 0.002289 -0.002892 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001406 -0.001934 0.002205 2 Atom -0.001345 -0.000655 0.001880 3 Atom -0.001107 -0.001475 0.002976 4 Atom -0.002197 -0.001171 0.001413 5 Atom 0.007249 -0.002578 0.003480 6 Atom -0.004453 0.008003 0.009390 7 Atom 0.001084 -0.000874 0.009273 8 Atom 0.536364 0.033090 0.027334 9 Atom 0.101327 -0.003121 0.004408 10 Atom 0.022037 -0.014396 -0.004242 11 Atom 0.000101 0.016045 -0.003188 12 Atom 0.001380 0.006004 -0.001596 13 Atom -0.009707 0.001020 -0.001389 14 Atom -0.002147 0.006429 -0.006965 15 Atom -0.002605 0.005172 -0.003007 16 Atom -0.002226 0.003584 -0.006206 17 Atom -0.001724 0.001082 -0.002792 18 Atom -0.003148 0.001683 -0.002193 19 Atom -0.049116 0.067893 -0.044612 20 Atom 0.430174 0.161069 0.042082 21 Atom -0.034346 -0.005928 -0.015550 22 Atom 0.021121 0.001119 0.004261 23 Atom 0.003985 -0.000946 -0.000958 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -0.334 -0.119 -0.111 0.6401 -0.2148 0.7376 1 C(13) Bbb -0.0013 -0.179 -0.064 -0.060 0.6177 0.7148 -0.3279 Bcc 0.0038 0.512 0.183 0.171 -0.4568 0.6656 0.5902 Baa -0.0022 -1.164 -0.415 -0.388 0.1213 -0.3462 0.9303 2 H(1) Bbb -0.0015 -0.784 -0.280 -0.261 0.9444 0.3289 -0.0008 Bcc 0.0037 1.948 0.695 0.650 -0.3057 0.8786 0.3669 Baa -0.0025 -1.338 -0.477 -0.446 0.2294 -0.6555 0.7195 3 H(1) Bbb -0.0016 -0.876 -0.313 -0.292 0.9147 0.3980 0.0709 Bcc 0.0041 2.214 0.790 0.739 -0.3328 0.6418 0.6909 Baa -0.0020 -1.078 -0.385 -0.360 0.3725 -0.1433 0.9169 4 H(1) Bbb -0.0016 -0.859 -0.307 -0.287 0.7350 0.6487 -0.1972 Bcc 0.0036 1.937 0.691 0.646 -0.5666 0.7474 0.3470 Baa -0.0290 -3.895 -1.390 -1.299 0.0602 -0.2340 0.9704 5 C(13) Bbb -0.0128 -1.713 -0.611 -0.571 -0.1189 0.9635 0.2398 Bcc 0.0418 5.607 2.001 1.870 0.9911 0.1298 -0.0301 Baa -0.0146 -1.958 -0.699 -0.653 0.5767 0.5990 -0.5555 6 C(13) Bbb 0.0024 0.326 0.116 0.109 0.7530 -0.6534 0.0772 Bcc 0.0122 1.632 0.582 0.544 0.3167 0.4628 0.8279 Baa -0.0076 -4.052 -1.446 -1.352 -0.4463 0.6601 -0.6042 7 H(1) Bbb -0.0041 -2.196 -0.784 -0.732 0.8949 0.3250 -0.3059 Bcc 0.0117 6.248 2.229 2.084 0.0055 0.6772 0.7358 Baa -0.3764 -50.512 -18.024 -16.849 -0.5261 0.7361 -0.4259 8 C(13) Bbb -0.3706 -49.737 -17.747 -16.590 -0.2819 0.3215 0.9040 Bcc 0.7471 100.249 35.771 33.439 0.8024 0.5956 0.0383 Baa -0.1159 -61.834 -22.064 -20.626 0.1562 -0.4345 0.8870 9 H(1) Bbb -0.1032 -55.071 -19.651 -18.370 -0.2910 0.8379 0.4617 Bcc 0.2191 116.905 41.715 38.995 0.9439 0.3302 -0.0045 Baa -0.0464 -24.758 -8.834 -8.258 -0.5888 0.8064 -0.0550 10 H(1) Bbb -0.0034 -1.828 -0.652 -0.610 0.7672 0.5790 0.2760 Bcc 0.0498 26.586 9.487 8.868 -0.2545 -0.1203 0.9596 Baa -0.0199 -2.672 -0.953 -0.891 -0.2738 0.5287 0.8034 11 C(13) Bbb -0.0131 -1.763 -0.629 -0.588 0.1930 0.8486 -0.4926 Bcc 0.0331 4.436 1.583 1.480 0.9422 -0.0202 0.3344 Baa -0.0081 -4.305 -1.536 -1.436 -0.3607 0.3524 0.8635 12 H(1) Bbb -0.0020 -1.083 -0.386 -0.361 0.0820 0.9343 -0.3470 Bcc 0.0101 5.387 1.922 1.797 0.9291 0.0544 0.3659 Baa -0.0078 -4.146 -1.479 -1.383 0.0213 0.1279 0.9916 13 H(1) Bbb -0.0059 -3.156 -1.126 -1.053 0.7382 0.6669 -0.1019 Bcc 0.0137 7.302 2.605 2.436 -0.6743 0.7341 -0.0802 Baa -0.0077 -4.119 -1.470 -1.374 -0.4211 0.7583 0.4977 14 H(1) Bbb -0.0062 -3.324 -1.186 -1.109 0.8358 0.5376 -0.1119 Bcc 0.0140 7.444 2.656 2.483 0.3524 -0.3688 0.8601 Baa -0.0058 -0.775 -0.277 -0.258 0.8282 0.0773 -0.5551 15 C(13) Bbb -0.0017 -0.228 -0.081 -0.076 0.2217 0.8644 0.4512 Bcc 0.0075 1.003 0.358 0.334 0.5147 -0.4968 0.6988 Baa -0.0057 -3.047 -1.087 -1.016 -0.2378 0.6718 0.7015 16 H(1) Bbb -0.0030 -1.584 -0.565 -0.528 0.8933 0.4349 -0.1137 Bcc 0.0087 4.631 1.653 1.545 0.3815 -0.5996 0.7035 Baa -0.0029 -1.541 -0.550 -0.514 -0.1280 0.4261 0.8956 17 H(1) Bbb -0.0018 -0.939 -0.335 -0.313 0.9333 0.3571 -0.0366 Bcc 0.0046 2.479 0.885 0.827 -0.3354 0.8312 -0.4434 Baa -0.0031 -1.634 -0.583 -0.545 0.0219 0.4926 0.8700 18 H(1) Bbb -0.0021 -1.116 -0.398 -0.372 0.7647 0.5523 -0.3320 Bcc 0.0052 2.750 0.981 0.917 -0.6441 0.6725 -0.3646 Baa -0.1869 13.521 4.825 4.510 -0.0701 0.5191 0.8518 19 O(17) Bbb -0.1055 7.634 2.724 2.546 0.1982 0.8442 -0.4981 Bcc 0.2924 -21.155 -7.549 -7.057 0.9777 -0.1339 0.1621 Baa -0.8568 62.000 22.123 20.681 -0.1147 0.8478 -0.5178 20 O(17) Bbb -0.8264 59.797 21.337 19.946 -0.1457 0.5012 0.8530 Bcc 1.6832 -121.797 -43.460 -40.627 0.9827 0.1732 0.0660 Baa -0.1036 7.497 2.675 2.501 0.2502 0.0863 0.9643 21 O(17) Bbb -0.0716 5.180 1.848 1.728 0.9583 0.1198 -0.2593 Bcc 0.1752 -12.677 -4.524 -4.229 -0.1379 0.9890 -0.0528 Baa -0.0194 1.403 0.500 0.468 0.7478 -0.6510 0.1305 22 O(17) Bbb -0.0048 0.350 0.125 0.117 -0.1883 -0.0195 0.9819 Bcc 0.0242 -1.753 -0.625 -0.585 0.6367 0.7589 0.1372 Baa -0.0031 -1.672 -0.597 -0.558 0.2871 -0.0420 0.9570 23 H(1) Bbb -0.0026 -1.384 -0.494 -0.462 0.7267 -0.6414 -0.2461 Bcc 0.0057 3.056 1.090 1.019 0.6241 0.7661 -0.1536 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000889704 0.000519256 0.000918498 2 1 0.001303991 0.003415276 -0.000037988 3 1 0.000331672 -0.000668009 0.003830093 4 1 -0.003823320 0.000675617 0.000149039 5 6 0.000774931 0.006616317 -0.001995542 6 6 -0.000107581 -0.005173975 0.002924768 7 1 0.000850293 0.000692116 0.002845730 8 6 -0.002967960 -0.003442259 -0.000908657 9 1 0.012213141 0.001209923 -0.000373374 10 1 0.001260249 0.000283473 -0.003802444 11 6 0.000410434 0.000104597 -0.000110493 12 1 0.004104223 0.001436519 0.000954464 13 1 0.001272150 -0.003778298 -0.001603032 14 1 -0.000719738 -0.001250455 0.003822398 15 6 -0.000499191 -0.000004669 -0.001102158 16 1 0.000781496 -0.001778442 -0.002899827 17 1 0.000858396 0.003322333 -0.001379307 18 1 -0.003857315 -0.000093781 -0.000711939 19 8 -0.006882743 0.002355799 0.012633678 20 8 -0.008841181 -0.013176571 -0.009753234 21 8 -0.012726026 0.006210226 -0.007619505 22 8 0.011886947 0.000316275 0.014632372 23 1 0.005266835 0.002208729 -0.010413540 ------------------------------------------------------------------- Cartesian Forces: Max 0.014632372 RMS 0.005020876 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017789695 RMS 0.003832652 Search for a saddle point. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20473 0.00157 0.00217 0.00242 0.00249 Eigenvalues --- 0.00281 0.00818 0.01310 0.02394 0.03091 Eigenvalues --- 0.03801 0.04321 0.04393 0.04487 0.04575 Eigenvalues --- 0.04660 0.05567 0.05648 0.05983 0.06799 Eigenvalues --- 0.07464 0.07898 0.09724 0.10676 0.11846 Eigenvalues --- 0.12099 0.12440 0.13284 0.14068 0.14183 Eigenvalues --- 0.14590 0.14716 0.15372 0.15975 0.17296 Eigenvalues --- 0.18173 0.19223 0.22112 0.22440 0.23014 Eigenvalues --- 0.24146 0.25726 0.26465 0.27840 0.28983 Eigenvalues --- 0.30701 0.31408 0.31880 0.32862 0.32953 Eigenvalues --- 0.33179 0.33274 0.33365 0.33422 0.33617 Eigenvalues --- 0.33646 0.33918 0.34236 0.38492 0.48335 Eigenvalues --- 0.48858 0.63146 1.16954 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 -0.93251 0.16572 0.10060 0.09160 0.07913 D29 A18 D34 D35 D42 1 0.07056 -0.06705 -0.06326 0.05791 0.05416 RFO step: Lambda0=3.519899694D-04 Lambda=-4.86789036D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04081752 RMS(Int)= 0.00175987 Iteration 2 RMS(Cart)= 0.00177178 RMS(Int)= 0.00002336 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00002334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06763 -0.00362 0.00000 -0.01077 -0.01077 2.05686 R2 2.06976 -0.00384 0.00000 -0.01101 -0.01101 2.05875 R3 2.06858 -0.00383 0.00000 -0.01083 -0.01083 2.05775 R4 2.88860 -0.00692 0.00000 -0.02051 -0.02051 2.86808 R5 2.97960 -0.00873 0.00000 -0.02682 -0.02682 2.95279 R6 2.89317 -0.00679 0.00000 -0.01759 -0.01759 2.87558 R7 2.72863 -0.01050 0.00000 -0.03020 -0.03020 2.69843 R8 2.07316 -0.00298 0.00000 -0.00706 -0.00706 2.06609 R9 2.86692 -0.00747 0.00000 -0.01633 -0.01633 2.85060 R10 2.71612 -0.01030 0.00000 -0.02996 -0.02996 2.68616 R11 2.06785 -0.00399 0.00000 -0.01028 -0.01028 2.05757 R12 2.85145 -0.00682 0.00000 -0.01460 -0.01460 2.83686 R13 2.21208 -0.01227 0.00000 0.02299 0.02299 2.23507 R14 2.08135 -0.00434 0.00000 -0.01358 -0.01358 2.06777 R15 2.07004 -0.00427 0.00000 -0.01258 -0.01258 2.05746 R16 2.07225 -0.00400 0.00000 -0.01142 -0.01142 2.06083 R17 2.06379 -0.00338 0.00000 -0.00988 -0.00988 2.05391 R18 2.06729 -0.00366 0.00000 -0.01121 -0.01121 2.05607 R19 2.06955 -0.00388 0.00000 -0.01105 -0.01105 2.05850 R20 2.68658 -0.01601 0.00000 -0.06934 -0.06934 2.61724 R21 2.76519 -0.01779 0.00000 -0.07359 -0.07359 2.69159 R22 1.84106 -0.01186 0.00000 -0.02416 -0.02416 1.81690 A1 1.89652 0.00063 0.00000 0.00237 0.00236 1.89888 A2 1.90024 0.00053 0.00000 0.00130 0.00130 1.90153 A3 1.91630 -0.00051 0.00000 -0.00234 -0.00234 1.91396 A4 1.89345 0.00075 0.00000 0.00378 0.00378 1.89723 A5 1.93218 -0.00075 0.00000 -0.00393 -0.00394 1.92824 A6 1.92454 -0.00061 0.00000 -0.00098 -0.00098 1.92356 A7 1.92938 -0.00015 0.00000 -0.00141 -0.00144 1.92794 A8 1.95133 0.00034 0.00000 -0.00162 -0.00166 1.94967 A9 1.81241 0.00015 0.00000 0.00986 0.00986 1.82227 A10 1.97345 -0.00052 0.00000 -0.00825 -0.00826 1.96519 A11 1.83517 0.00012 0.00000 -0.00048 -0.00048 1.83469 A12 1.95223 0.00012 0.00000 0.00353 0.00352 1.95576 A13 1.87024 0.00016 0.00000 -0.00080 -0.00090 1.86934 A14 1.99012 -0.00152 0.00000 -0.01359 -0.01362 1.97650 A15 1.82661 0.00149 0.00000 0.00981 0.00981 1.83642 A16 1.91795 0.00059 0.00000 -0.00343 -0.00349 1.91446 A17 1.88660 0.00020 0.00000 0.00679 0.00678 1.89338 A18 1.96621 -0.00080 0.00000 0.00248 0.00253 1.96874 A19 1.97263 0.00018 0.00000 -0.00493 -0.00500 1.96763 A20 2.06976 -0.00122 0.00000 -0.01083 -0.01091 2.05884 A21 2.01410 0.00099 0.00000 0.00154 0.00142 2.01552 A22 1.92289 -0.00113 0.00000 -0.00187 -0.00188 1.92102 A23 1.94764 -0.00021 0.00000 0.00059 0.00059 1.94823 A24 1.94498 -0.00091 0.00000 -0.00900 -0.00901 1.93597 A25 1.88326 0.00080 0.00000 0.00567 0.00567 1.88892 A26 1.87288 0.00088 0.00000 0.00321 0.00319 1.87607 A27 1.88948 0.00068 0.00000 0.00201 0.00200 1.89148 A28 1.95776 -0.00098 0.00000 -0.00241 -0.00242 1.95534 A29 1.92000 -0.00049 0.00000 -0.00394 -0.00394 1.91606 A30 1.90209 -0.00047 0.00000 -0.00060 -0.00060 1.90149 A31 1.89596 0.00073 0.00000 0.00194 0.00194 1.89790 A32 1.88702 0.00076 0.00000 0.00343 0.00343 1.89045 A33 1.89997 0.00052 0.00000 0.00182 0.00182 1.90179 A34 1.91672 -0.00264 0.00000 0.00333 0.00333 1.92005 A35 1.74114 -0.00033 0.00000 0.00985 0.00985 1.75099 A36 1.86566 -0.00348 0.00000 0.00730 0.00730 1.87297 A37 1.74337 -0.00073 0.00000 0.02120 0.02120 1.76457 D1 -1.02010 0.00022 0.00000 0.00741 0.00741 -1.01269 D2 1.19501 -0.00033 0.00000 -0.00586 -0.00586 1.18915 D3 -2.98043 0.00008 0.00000 0.00356 0.00356 -2.97687 D4 1.07386 0.00021 0.00000 0.00635 0.00636 1.08022 D5 -2.99421 -0.00034 0.00000 -0.00692 -0.00692 -3.00113 D6 -0.88647 0.00006 0.00000 0.00251 0.00251 -0.88397 D7 -3.11385 0.00027 0.00000 0.00790 0.00790 -3.10595 D8 -0.89874 -0.00029 0.00000 -0.00537 -0.00537 -0.90411 D9 1.20900 0.00012 0.00000 0.00405 0.00405 1.21305 D10 -0.67153 -0.00061 0.00000 -0.02249 -0.02247 -0.69401 D11 -2.79793 -0.00050 0.00000 -0.00887 -0.00888 -2.80682 D12 1.32910 0.00037 0.00000 -0.01064 -0.01062 1.31848 D13 -2.87433 -0.00053 0.00000 -0.01279 -0.01278 -2.88712 D14 1.28245 -0.00042 0.00000 0.00083 0.00081 1.28326 D15 -0.87370 0.00045 0.00000 -0.00094 -0.00093 -0.87463 D16 1.27416 -0.00045 0.00000 -0.01197 -0.01197 1.26220 D17 -0.85224 -0.00033 0.00000 0.00165 0.00163 -0.85061 D18 -3.00839 0.00053 0.00000 -0.00012 -0.00011 -3.00850 D19 -3.11300 0.00033 0.00000 0.01623 0.01622 -3.09678 D20 -1.00059 0.00026 0.00000 0.01435 0.01434 -0.98625 D21 1.08122 0.00032 0.00000 0.01385 0.01385 1.09507 D22 -0.92196 -0.00001 0.00000 0.00646 0.00646 -0.91549 D23 1.19045 -0.00009 0.00000 0.00458 0.00459 1.19504 D24 -3.01093 -0.00003 0.00000 0.00408 0.00409 -3.00683 D25 1.14590 -0.00014 0.00000 0.00264 0.00264 1.14854 D26 -3.02488 -0.00022 0.00000 0.00076 0.00076 -3.02412 D27 -0.94307 -0.00016 0.00000 0.00027 0.00027 -0.94280 D28 -3.04659 -0.00012 0.00000 0.01025 0.01023 -3.03636 D29 1.20889 -0.00006 0.00000 0.00784 0.00784 1.21673 D30 -0.93946 0.00044 0.00000 0.01621 0.01623 -0.92323 D31 -1.53250 -0.00023 0.00000 -0.03393 -0.03388 -1.56638 D32 2.31298 -0.00059 0.00000 -0.01591 -0.01592 2.29706 D33 2.65082 0.00016 0.00000 -0.02117 -0.02116 2.62966 D34 0.21311 -0.00020 0.00000 -0.00314 -0.00319 0.20991 D35 0.54610 0.00003 0.00000 -0.02907 -0.02904 0.51706 D36 -1.89161 -0.00033 0.00000 -0.01104 -0.01107 -1.90268 D37 -2.89497 -0.00109 0.00000 -0.03013 -0.03015 -2.92511 D38 -0.90585 -0.00011 0.00000 -0.02347 -0.02345 -0.92930 D39 1.21676 0.00025 0.00000 -0.02150 -0.02151 1.19525 D40 1.17031 -0.00013 0.00000 -0.02000 -0.02000 1.15032 D41 -3.02123 0.00000 0.00000 -0.01374 -0.01375 -3.03498 D42 -0.90660 0.00009 0.00000 -0.01705 -0.01706 -0.92366 D43 -1.25130 -0.00016 0.00000 0.00110 0.00111 -1.25019 D44 0.84034 -0.00003 0.00000 0.00736 0.00736 0.84770 D45 2.95497 0.00006 0.00000 0.00405 0.00405 2.95902 D46 -0.94552 0.00081 0.00000 0.01688 0.01688 -0.92865 D47 -2.26092 0.00088 0.00000 0.15435 0.15435 -2.10657 Item Value Threshold Converged? Maximum Force 0.017790 0.000450 NO RMS Force 0.003833 0.000300 NO Maximum Displacement 0.268769 0.001800 NO RMS Displacement 0.040607 0.001200 NO Predicted change in Energy=-2.375660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638652 -1.341513 -1.136783 2 1 0 1.174328 -2.314901 -0.989725 3 1 0 1.427960 -1.001567 -2.150159 4 1 0 2.716494 -1.442513 -1.019368 5 6 0 1.090661 -0.355667 -0.121252 6 6 0 -0.462611 -0.245081 -0.250359 7 1 0 -0.698606 -0.262213 -1.317777 8 6 0 -1.024225 1.007868 0.374298 9 1 0 0.101696 1.720893 0.464959 10 1 0 -1.283853 0.875141 1.423348 11 6 0 -1.992447 1.823544 -0.432434 12 1 0 -2.914574 1.257761 -0.596387 13 1 0 -2.248993 2.754630 0.070222 14 1 0 -1.577312 2.064593 -1.411640 15 6 0 1.536976 -0.697660 1.292745 16 1 0 1.111268 -0.021397 2.029462 17 1 0 1.237615 -1.714645 1.537549 18 1 0 2.622444 -0.625059 1.348328 19 8 0 1.591176 0.911127 -0.549910 20 8 0 1.269603 1.886741 0.379037 21 8 0 -0.971819 -1.432240 0.342840 22 8 0 -2.350444 -1.521612 -0.003746 23 1 0 -2.760000 -1.527838 0.866103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088443 0.000000 3 H 1.089443 1.770815 0.000000 4 H 1.088913 1.772066 1.770153 0.000000 5 C 1.517725 2.144725 2.155788 2.152018 0.000000 6 C 2.530458 2.740509 2.784919 3.483093 1.562547 7 H 2.580780 2.798040 2.400373 3.625613 2.154503 8 C 3.859258 4.211293 4.052644 4.683978 2.564671 9 H 3.782347 4.422023 4.001201 4.364349 2.373562 10 H 4.473127 4.694885 4.862707 5.228878 3.088526 11 C 4.868119 5.240780 4.757207 5.760708 3.788318 12 H 5.270685 5.444056 5.135793 6.259339 4.344054 13 H 5.774863 6.208282 5.706058 6.592366 4.567702 14 H 4.692497 5.189364 4.356421 5.557917 3.826335 15 C 2.515450 2.820754 3.458010 2.700359 1.521691 16 H 3.470727 3.792048 4.304679 3.727156 2.176634 17 H 2.729855 2.598351 3.760839 2.966306 2.149427 18 H 2.767116 3.227863 3.715907 2.506604 2.139766 19 O 2.328318 3.282447 2.499167 2.650728 1.427946 20 O 3.585462 4.419999 3.842426 3.890112 2.304497 21 O 3.002012 2.675961 3.487043 3.931841 2.372386 22 O 4.150794 3.745060 4.376514 5.168327 3.635167 23 H 4.836776 4.420690 5.187852 5.792605 4.144447 6 7 8 9 10 6 C 0.000000 7 H 1.093329 0.000000 8 C 1.508471 2.140619 0.000000 9 H 2.166835 2.784123 1.335785 0.000000 10 H 2.175001 3.024872 1.088820 1.885086 0.000000 11 C 2.579294 2.609260 1.501199 2.280633 2.201250 12 H 2.896617 2.782307 2.139648 3.230918 2.623924 13 H 3.506023 3.664912 2.154924 2.598109 2.508968 14 H 2.815266 2.488967 2.147591 2.541421 3.088376 15 C 2.565998 3.464429 3.211249 2.931664 3.232312 16 H 2.779337 3.812826 2.891242 2.549996 2.628262 17 H 2.871760 3.743180 3.725741 3.774080 3.616329 18 H 3.495390 4.274243 4.112588 3.554997 4.185139 19 O 2.375834 2.685042 2.775579 1.975912 3.487238 20 O 2.818043 3.372096 2.456437 1.182749 2.938376 21 O 1.421452 2.049697 2.440874 3.333106 2.566880 22 O 2.292218 2.457912 2.880980 4.092250 2.986409 23 H 2.858312 3.258907 3.112008 4.347927 2.874689 11 12 13 14 15 11 C 0.000000 12 H 1.094216 0.000000 13 H 1.088761 1.768610 0.000000 14 H 1.090544 1.761785 1.767264 0.000000 15 C 4.667927 5.216204 5.267488 4.964124 0.000000 16 H 4.370102 4.973804 4.778734 4.839524 1.086882 17 H 5.180050 5.534397 5.855246 5.559152 1.088028 18 H 5.519420 6.163238 6.065209 5.699965 1.089313 19 O 3.699819 4.519302 4.304645 3.480284 2.446734 20 O 3.362060 4.342165 3.637185 3.367949 2.754175 21 O 3.498980 3.448557 4.385815 3.958871 2.781363 22 O 3.391461 2.897306 4.278085 3.929474 4.179930 23 H 3.675200 3.149973 4.385668 4.415022 4.397183 16 17 18 19 20 16 H 0.000000 17 H 1.767775 0.000000 18 H 1.764088 1.772218 0.000000 19 O 2.784434 3.373006 2.650790 0.000000 20 O 2.527838 3.783273 3.013112 1.384982 0.000000 21 O 3.028931 2.527584 3.818544 3.585710 4.005112 22 O 4.285793 3.909861 5.230825 4.663998 4.986796 23 H 4.313870 4.057913 5.478892 5.185207 5.304175 21 22 23 21 O 0.000000 22 O 1.424329 0.000000 23 H 1.865618 0.961463 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652938 -1.326207 -1.129723 2 1 0 1.192290 -2.302208 -0.988542 3 1 0 1.447120 -0.984208 -2.143411 4 1 0 2.730474 -1.422485 -1.005712 5 6 0 1.093817 -0.346012 -0.114790 6 6 0 -0.459104 -0.242351 -0.253509 7 1 0 -0.688192 -0.257382 -1.322462 8 6 0 -1.030613 1.006055 0.371269 9 1 0 0.091323 1.724096 0.471261 10 1 0 -1.296307 0.868952 1.418235 11 6 0 -1.997507 1.819588 -0.439212 12 1 0 -2.915882 1.249966 -0.610750 13 1 0 -2.261657 2.747939 0.064563 14 1 0 -1.577268 2.065534 -1.415018 15 6 0 1.532701 -0.690153 1.301011 16 1 0 1.099103 -0.018121 2.036999 17 1 0 1.236593 -1.709268 1.540863 18 1 0 2.617437 -0.612610 1.363758 19 8 0 1.591067 0.924409 -0.536458 20 8 0 1.258958 1.895699 0.393313 21 8 0 -0.966474 -1.433674 0.332879 22 8 0 -2.342418 -1.528492 -0.022791 23 1 0 -2.757489 -1.539262 0.844395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5749593 1.1760286 0.8319853 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.4144218138 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.3986963331 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001277 0.002008 -0.003594 Ang= -0.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.137666941 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010257 -0.000196582 -0.000004849 2 1 -0.000006959 0.000008757 -0.000007589 3 1 -0.000005946 0.000005886 -0.000007185 4 1 0.000010897 -0.000024854 0.000012580 5 6 0.000117179 -0.000262515 -0.000055229 6 6 -0.000073852 0.000164274 0.000174941 7 1 -0.000022572 0.000032003 -0.000018210 8 6 -0.000072786 -0.000023509 0.000076323 9 1 -0.000232262 0.000160958 0.000110045 10 1 -0.000220033 -0.000086375 -0.000030429 11 6 -0.000199793 -0.000066755 -0.000027267 12 1 -0.000030887 0.000026613 -0.000079720 13 1 -0.000003574 0.000018264 0.000014901 14 1 0.000032819 0.000032652 0.000004251 15 6 -0.000003369 0.000050856 0.000116932 16 1 -0.000061616 -0.000039509 -0.000003864 17 1 0.000040725 -0.000007564 -0.000033132 18 1 0.000018086 0.000032631 0.000013180 19 8 0.000288965 -0.000444882 -0.000910450 20 8 0.000616186 0.001117794 0.000807531 21 8 0.001722940 -0.000298410 -0.000063646 22 8 -0.001511753 -0.000580851 -0.000469221 23 1 -0.000392136 0.000381119 0.000380105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722940 RMS 0.000383964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001876857 RMS 0.000388148 Search for a saddle point. Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.20389 -0.00097 0.00158 0.00235 0.00246 Eigenvalues --- 0.00273 0.00795 0.01293 0.02376 0.03091 Eigenvalues --- 0.03796 0.04321 0.04393 0.04487 0.04575 Eigenvalues --- 0.04661 0.05565 0.05648 0.05982 0.06798 Eigenvalues --- 0.07464 0.07899 0.09723 0.10676 0.11846 Eigenvalues --- 0.12099 0.12439 0.13284 0.14069 0.14183 Eigenvalues --- 0.14589 0.14717 0.15374 0.15985 0.17455 Eigenvalues --- 0.18180 0.19226 0.22191 0.22505 0.23013 Eigenvalues --- 0.24158 0.25877 0.26686 0.27848 0.28988 Eigenvalues --- 0.30698 0.31441 0.31887 0.32861 0.32952 Eigenvalues --- 0.33179 0.33274 0.33367 0.33424 0.33625 Eigenvalues --- 0.33647 0.33921 0.34235 0.38925 0.48360 Eigenvalues --- 0.48926 0.63146 1.17424 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 -0.93367 0.16190 0.09979 0.09108 0.07897 D29 A18 D34 D35 D44 1 0.07012 -0.06710 -0.06307 0.05713 -0.05387 RFO step: Lambda0=2.163685184D-06 Lambda=-1.43897568D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05438651 RMS(Int)= 0.05723179 Iteration 2 RMS(Cart)= 0.03251615 RMS(Int)= 0.03799799 Iteration 3 RMS(Cart)= 0.03312317 RMS(Int)= 0.01875519 Iteration 4 RMS(Cart)= 0.03149259 RMS(Int)= 0.00312497 Iteration 5 RMS(Cart)= 0.00295299 RMS(Int)= 0.00000910 Iteration 6 RMS(Cart)= 0.00001283 RMS(Int)= 0.00000534 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05686 -0.00001 0.00000 -0.00038 -0.00038 2.05648 R2 2.05875 0.00001 0.00000 -0.00002 -0.00002 2.05873 R3 2.05775 0.00001 0.00000 -0.00014 -0.00014 2.05761 R4 2.86808 0.00014 0.00000 -0.00012 -0.00012 2.86796 R5 2.95279 0.00074 0.00000 0.00574 0.00574 2.95853 R6 2.87558 0.00008 0.00000 0.00070 0.00070 2.87627 R7 2.69843 0.00097 0.00000 0.00285 0.00285 2.70128 R8 2.06609 0.00002 0.00000 -0.00110 -0.00110 2.06499 R9 2.85060 0.00008 0.00000 0.00033 0.00033 2.85093 R10 2.68616 0.00042 0.00000 0.00958 0.00958 2.69574 R11 2.05757 0.00003 0.00000 0.00155 0.00155 2.05912 R12 2.83686 0.00018 0.00000 0.00312 0.00312 2.83997 R13 2.23507 0.00021 0.00000 0.00099 0.00099 2.23606 R14 2.06777 0.00002 0.00000 0.00048 0.00048 2.06825 R15 2.05746 0.00002 0.00000 -0.00044 -0.00044 2.05702 R16 2.06083 0.00002 0.00000 0.00013 0.00013 2.06096 R17 2.05391 0.00000 0.00000 -0.00034 -0.00034 2.05357 R18 2.05607 -0.00001 0.00000 -0.00064 -0.00064 2.05544 R19 2.05850 0.00002 0.00000 -0.00011 -0.00011 2.05839 R20 2.61724 0.00143 0.00000 0.01160 0.01160 2.62883 R21 2.69159 0.00188 0.00000 -0.00106 -0.00106 2.69053 R22 1.81690 0.00051 0.00000 0.00526 0.00526 1.82216 A1 1.89888 0.00000 0.00000 -0.00017 -0.00017 1.89871 A2 1.90153 -0.00001 0.00000 0.00021 0.00021 1.90174 A3 1.91396 -0.00001 0.00000 -0.00217 -0.00217 1.91179 A4 1.89723 0.00001 0.00000 0.00116 0.00116 1.89840 A5 1.92824 -0.00001 0.00000 0.00006 0.00006 1.92830 A6 1.92356 0.00001 0.00000 0.00092 0.00092 1.92448 A7 1.92794 -0.00045 0.00000 -0.00089 -0.00089 1.92705 A8 1.94967 0.00024 0.00000 -0.00028 -0.00029 1.94938 A9 1.82227 -0.00018 0.00000 0.00660 0.00660 1.82887 A10 1.96519 -0.00001 0.00000 -0.00325 -0.00326 1.96193 A11 1.83469 0.00063 0.00000 -0.00232 -0.00232 1.83237 A12 1.95576 -0.00024 0.00000 0.00074 0.00072 1.95648 A13 1.86934 -0.00024 0.00000 0.00185 0.00185 1.87119 A14 1.97650 0.00096 0.00000 -0.00289 -0.00289 1.97362 A15 1.83642 -0.00035 0.00000 -0.00369 -0.00368 1.83274 A16 1.91446 -0.00023 0.00000 -0.00367 -0.00368 1.91078 A17 1.89338 0.00016 0.00000 0.00342 0.00342 1.89680 A18 1.96874 -0.00032 0.00000 0.00517 0.00517 1.97390 A19 1.96763 0.00000 0.00000 0.00312 0.00310 1.97073 A20 2.05884 -0.00007 0.00000 -0.00725 -0.00726 2.05158 A21 2.01552 -0.00002 0.00000 -0.00134 -0.00135 2.01417 A22 1.92102 0.00012 0.00000 0.00696 0.00696 1.92797 A23 1.94823 -0.00002 0.00000 0.00073 0.00072 1.94895 A24 1.93597 -0.00005 0.00000 -0.00469 -0.00468 1.93128 A25 1.88892 -0.00002 0.00000 0.00244 0.00242 1.89135 A26 1.87607 -0.00003 0.00000 -0.00448 -0.00447 1.87160 A27 1.89148 -0.00001 0.00000 -0.00113 -0.00113 1.89035 A28 1.95534 -0.00001 0.00000 0.00281 0.00281 1.95815 A29 1.91606 -0.00002 0.00000 -0.00281 -0.00281 1.91325 A30 1.90149 0.00001 0.00000 -0.00080 -0.00080 1.90069 A31 1.89790 0.00001 0.00000 -0.00085 -0.00085 1.89705 A32 1.89045 0.00001 0.00000 0.00047 0.00047 1.89092 A33 1.90179 0.00000 0.00000 0.00122 0.00122 1.90301 A34 1.92005 0.00170 0.00000 -0.00212 -0.00212 1.91792 A35 1.75099 0.00046 0.00000 -0.00425 -0.00425 1.74674 A36 1.87297 0.00044 0.00000 0.03509 0.03509 1.90806 A37 1.76457 0.00031 0.00000 0.02926 0.02926 1.79383 D1 -1.01269 0.00021 0.00000 0.01573 0.01573 -0.99696 D2 1.18915 0.00004 0.00000 0.01056 0.01056 1.19971 D3 -2.97687 -0.00023 0.00000 0.01541 0.01541 -2.96146 D4 1.08022 0.00021 0.00000 0.01417 0.01418 1.09439 D5 -3.00113 0.00003 0.00000 0.00901 0.00901 -2.99212 D6 -0.88397 -0.00024 0.00000 0.01386 0.01386 -0.87011 D7 -3.10595 0.00022 0.00000 0.01626 0.01626 -3.08969 D8 -0.90411 0.00004 0.00000 0.01110 0.01109 -0.89302 D9 1.21305 -0.00022 0.00000 0.01594 0.01594 1.22900 D10 -0.69401 0.00002 0.00000 -0.00774 -0.00774 -0.70174 D11 -2.80682 -0.00012 0.00000 -0.00263 -0.00263 -2.80944 D12 1.31848 -0.00007 0.00000 -0.00475 -0.00475 1.31373 D13 -2.88712 0.00006 0.00000 -0.00421 -0.00421 -2.89133 D14 1.28326 -0.00008 0.00000 0.00089 0.00090 1.28416 D15 -0.87463 -0.00003 0.00000 -0.00123 -0.00123 -0.87586 D16 1.26220 -0.00006 0.00000 -0.00169 -0.00169 1.26051 D17 -0.85061 -0.00020 0.00000 0.00342 0.00342 -0.84719 D18 -3.00850 -0.00015 0.00000 0.00130 0.00130 -3.00720 D19 -3.09678 0.00011 0.00000 0.05323 0.05322 -3.04355 D20 -0.98625 0.00009 0.00000 0.05207 0.05207 -0.93418 D21 1.09507 0.00009 0.00000 0.05141 0.05140 1.14647 D22 -0.91549 -0.00031 0.00000 0.04930 0.04930 -0.86620 D23 1.19504 -0.00032 0.00000 0.04814 0.04814 1.24318 D24 -3.00683 -0.00032 0.00000 0.04748 0.04748 -2.95936 D25 1.14854 0.00033 0.00000 0.04461 0.04461 1.19314 D26 -3.02412 0.00031 0.00000 0.04345 0.04345 -2.98066 D27 -0.94280 0.00031 0.00000 0.04279 0.04279 -0.90002 D28 -3.03636 0.00042 0.00000 0.02506 0.02505 -3.01131 D29 1.21673 0.00073 0.00000 0.02420 0.02420 1.24093 D30 -0.92323 0.00047 0.00000 0.02927 0.02928 -0.89395 D31 -1.56638 -0.00007 0.00000 -0.05965 -0.05965 -1.62603 D32 2.29706 0.00004 0.00000 -0.05242 -0.05241 2.24465 D33 2.62966 -0.00024 0.00000 -0.05756 -0.05757 2.57209 D34 0.20991 -0.00012 0.00000 -0.05032 -0.05033 0.15959 D35 0.51706 -0.00007 0.00000 -0.06279 -0.06279 0.45426 D36 -1.90268 0.00005 0.00000 -0.05556 -0.05556 -1.95824 D37 -2.92511 0.00027 0.00000 -0.05148 -0.05148 -2.97659 D38 -0.92930 -0.00011 0.00000 -0.04962 -0.04963 -0.97893 D39 1.19525 -0.00049 0.00000 -0.04850 -0.04849 1.14676 D40 1.15032 -0.00009 0.00000 -0.05326 -0.05326 1.09706 D41 -3.03498 -0.00005 0.00000 -0.04502 -0.04501 -3.07999 D42 -0.92366 -0.00010 0.00000 -0.04920 -0.04919 -0.97285 D43 -1.25019 0.00001 0.00000 -0.04752 -0.04754 -1.29773 D44 0.84770 0.00006 0.00000 -0.03929 -0.03929 0.80841 D45 2.95902 0.00000 0.00000 -0.04347 -0.04347 2.91555 D46 -0.92865 -0.00013 0.00000 0.00354 0.00354 -0.92510 D47 -2.10657 0.00071 0.00000 0.78621 0.78621 -1.32036 Item Value Threshold Converged? Maximum Force 0.001877 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 1.014270 0.001800 NO RMS Displacement 0.117121 0.001200 NO Predicted change in Energy=-1.018895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643357 -1.337255 -1.150971 2 1 0 1.188699 -2.315308 -1.006161 3 1 0 1.424820 -0.994941 -2.161873 4 1 0 2.722430 -1.428410 -1.037539 5 6 0 1.087788 -0.362904 -0.128586 6 6 0 -0.472027 -0.286178 -0.238778 7 1 0 -0.722138 -0.300791 -1.302413 8 6 0 -1.049512 0.954191 0.396835 9 1 0 0.082977 1.683703 0.524438 10 1 0 -1.348412 0.799944 1.433262 11 6 0 -1.991545 1.784210 -0.429118 12 1 0 -2.886894 1.208230 -0.683013 13 1 0 -2.301162 2.684922 0.097905 14 1 0 -1.521284 2.080804 -1.367375 15 6 0 1.554088 -0.699474 1.280651 16 1 0 1.084522 -0.068091 2.030172 17 1 0 1.321058 -1.738126 1.504184 18 1 0 2.632379 -0.556812 1.339036 19 8 0 1.552144 0.919424 -0.556775 20 8 0 1.243610 1.878887 0.402104 21 8 0 -0.944326 -1.492619 0.358220 22 8 0 -2.340814 -1.623904 0.113884 23 1 0 -2.725769 -0.991109 0.731261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088243 0.000000 3 H 1.089431 1.770535 0.000000 4 H 1.088841 1.771978 1.770823 0.000000 5 C 1.517659 2.142943 2.155764 2.152569 0.000000 6 C 2.532136 2.732079 2.792609 3.485293 1.565584 7 H 2.587037 2.792372 2.414527 3.634107 2.158139 8 C 3.859790 4.203286 4.058130 4.686339 2.564929 9 H 3.790511 4.422380 4.023921 4.369409 2.371642 10 H 4.494059 4.700267 4.882358 5.257583 3.118759 11 C 4.845321 5.220439 4.732617 5.736956 3.765995 12 H 5.217437 5.397240 5.062792 6.208226 4.309750 13 H 5.770340 6.196805 5.703588 6.591298 4.563499 14 H 4.663144 5.176900 4.332547 5.516565 3.783328 15 C 2.515456 2.823816 3.457598 2.696363 1.522059 16 H 3.470266 3.778910 4.306750 3.734175 2.178798 17 H 2.704519 2.579242 3.742067 2.918925 2.147461 18 H 2.790590 3.267487 3.729145 2.532963 2.139456 19 O 2.335378 3.285961 2.501468 2.667027 1.429454 20 O 3.593802 4.424647 3.855606 3.898422 2.309012 21 O 2.999650 2.662358 3.494482 3.923947 2.375442 22 O 4.189946 3.766962 4.444622 5.196194 3.661178 23 H 4.769893 4.482766 5.059409 5.744802 3.959444 6 7 8 9 10 6 C 0.000000 7 H 1.092744 0.000000 8 C 1.508645 2.137662 0.000000 9 H 2.184252 2.814927 1.353145 0.000000 10 H 2.177941 3.014591 1.089639 1.912031 0.000000 11 C 2.575203 2.592541 1.502849 2.285391 2.202467 12 H 2.874401 2.710529 2.146294 3.241009 2.648064 13 H 3.505214 3.656322 2.156714 2.620780 2.498810 14 H 2.824407 2.512937 2.145754 2.512031 3.084486 15 C 2.566052 3.465887 3.208501 2.900959 3.270482 16 H 2.760170 3.797933 2.875230 2.517758 2.651217 17 H 2.891578 3.757335 3.754251 3.768509 3.684141 18 H 3.492861 4.277334 4.089890 3.490406 4.206704 19 O 2.377366 2.686496 2.771136 1.977775 3.519623 20 O 2.835779 3.394192 2.472549 1.183272 2.990983 21 O 1.426524 2.056094 2.449374 3.342454 2.564146 22 O 2.325134 2.525200 2.897257 4.121114 2.932688 23 H 2.552891 2.937159 2.589569 3.884127 2.365965 11 12 13 14 15 11 C 0.000000 12 H 1.094470 0.000000 13 H 1.088530 1.770179 0.000000 14 H 1.090614 1.759155 1.766412 0.000000 15 C 4.654408 5.217052 5.264597 4.919340 0.000000 16 H 4.352162 4.976194 4.772377 4.790751 1.086701 17 H 5.207480 5.583162 5.887397 5.559585 1.087689 18 H 5.476078 6.137298 6.032335 5.615568 1.089253 19 O 3.649916 4.450213 4.288770 3.384056 2.448872 20 O 3.341575 4.322999 3.647963 3.288839 2.741567 21 O 3.529048 3.486018 4.400070 4.009976 2.778854 22 O 3.468729 2.992362 4.309038 4.073159 4.169674 23 H 3.096443 2.619775 3.754282 3.910461 4.324819 16 17 18 19 20 16 H 0.000000 17 H 1.766814 0.000000 18 H 1.764194 1.772665 0.000000 19 O 2.808229 3.370983 2.634442 0.000000 20 O 2.542958 3.781979 2.956206 1.391118 0.000000 21 O 2.990138 2.550582 3.824990 3.589920 4.019457 22 O 4.222042 3.918582 5.231857 4.698236 5.020031 23 H 4.130066 4.187153 5.409968 4.858983 4.909296 21 22 23 21 O 0.000000 22 O 1.423768 0.000000 23 H 1.887912 0.964248 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660732 -1.314916 -1.139475 2 1 0 1.195057 -2.290239 -1.012331 3 1 0 1.466395 -0.962616 -2.151887 4 1 0 2.736383 -1.416080 -1.004143 5 6 0 1.091795 -0.344205 -0.120986 6 6 0 -0.464663 -0.253441 -0.263302 7 1 0 -0.692402 -0.257353 -1.332044 8 6 0 -1.045158 0.986579 0.370248 9 1 0 0.090376 1.705460 0.527643 10 1 0 -1.367109 0.826490 1.398855 11 6 0 -1.962676 1.831156 -0.468445 12 1 0 -2.857198 1.264816 -0.745848 13 1 0 -2.275886 2.730160 0.059370 14 1 0 -1.470300 2.131344 -1.394130 15 6 0 1.525479 -0.696068 1.294915 16 1 0 1.045443 -0.066822 2.039586 17 1 0 1.279215 -1.734490 1.504920 18 1 0 2.603440 -0.562980 1.377126 19 8 0 1.575653 0.937579 -0.528722 20 8 0 1.254904 1.891832 0.431346 21 8 0 -0.959395 -1.460640 0.313659 22 8 0 -2.351457 -1.578167 0.038949 23 1 0 -2.744105 -0.947156 0.653300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5654425 1.1783866 0.8319368 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.1990075656 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.1829606966 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000992 0.002218 0.000630 Ang= -0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.136058430 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024018 0.000622963 -0.000239156 2 1 -0.000019858 -0.000052950 0.000003549 3 1 0.000052960 -0.000023100 -0.000093497 4 1 0.000023229 0.000054304 0.000014961 5 6 -0.000273606 0.000305474 0.000542382 6 6 0.000428533 -0.002836185 -0.001475297 7 1 -0.000221150 -0.000319726 -0.000531525 8 6 0.000308691 0.000073169 0.000368740 9 1 0.000390702 -0.000725899 -0.000374923 10 1 0.000932177 0.000647302 0.000688738 11 6 0.000904825 0.000545590 -0.000007658 12 1 -0.000418768 0.000193848 -0.000164798 13 1 -0.000165340 -0.000102864 0.000008534 14 1 -0.000193981 -0.000109539 -0.000137013 15 6 0.000063582 -0.000032034 -0.000269942 16 1 0.000030833 -0.000033760 0.000080038 17 1 -0.000118620 -0.000008514 0.000169469 18 1 0.000065022 -0.000019905 -0.000073120 19 8 -0.000638104 0.001559091 0.002442821 20 8 -0.002096172 -0.003255993 -0.002188176 21 8 -0.001323277 0.003038135 0.002569656 22 8 0.002537848 0.002427623 -0.003512968 23 1 -0.000245509 -0.001947031 0.002179187 ------------------------------------------------------------------- Cartesian Forces: Max 0.003512968 RMS 0.001177289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006628697 RMS 0.001352844 Search for a saddle point. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.20363 0.00134 0.00225 0.00245 0.00273 Eigenvalues --- 0.00702 0.00827 0.01297 0.02396 0.03092 Eigenvalues --- 0.03797 0.04321 0.04393 0.04487 0.04575 Eigenvalues --- 0.04661 0.05565 0.05648 0.05984 0.06798 Eigenvalues --- 0.07464 0.07900 0.09721 0.10676 0.11847 Eigenvalues --- 0.12099 0.12439 0.13284 0.14069 0.14184 Eigenvalues --- 0.14589 0.14717 0.15375 0.15985 0.17460 Eigenvalues --- 0.18181 0.19225 0.22212 0.22529 0.23015 Eigenvalues --- 0.24158 0.25888 0.26687 0.27848 0.28995 Eigenvalues --- 0.30698 0.31442 0.31888 0.32861 0.32952 Eigenvalues --- 0.33179 0.33274 0.33367 0.33424 0.33626 Eigenvalues --- 0.33647 0.33921 0.34235 0.38978 0.48377 Eigenvalues --- 0.48926 0.63151 1.17922 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93372 -0.16102 -0.09949 -0.09080 -0.07894 D29 A18 D34 D35 D42 1 -0.06931 0.06699 0.06215 -0.05851 -0.05469 RFO step: Lambda0=3.889555503D-05 Lambda=-2.91732365D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02593870 RMS(Int)= 0.02934866 Iteration 2 RMS(Cart)= 0.03301368 RMS(Int)= 0.01051542 Iteration 3 RMS(Cart)= 0.01733351 RMS(Int)= 0.00091639 Iteration 4 RMS(Cart)= 0.00088380 RMS(Int)= 0.00000508 Iteration 5 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000496 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05648 0.00006 0.00000 0.00037 0.00037 2.05685 R2 2.05873 0.00007 0.00000 0.00011 0.00011 2.05883 R3 2.05761 0.00002 0.00000 0.00018 0.00018 2.05779 R4 2.86796 -0.00016 0.00000 0.00006 0.00006 2.86802 R5 2.95853 -0.00246 0.00000 -0.00292 -0.00292 2.95560 R6 2.87627 -0.00005 0.00000 -0.00011 -0.00011 2.87617 R7 2.70128 -0.00290 0.00000 -0.00228 -0.00228 2.69900 R8 2.06499 0.00057 0.00000 0.00154 0.00154 2.06653 R9 2.85093 0.00082 0.00000 0.00144 0.00144 2.85237 R10 2.69574 -0.00278 0.00000 -0.00967 -0.00967 2.68607 R11 2.05912 0.00031 0.00000 -0.00080 -0.00080 2.05832 R12 2.83997 0.00038 0.00000 -0.00124 -0.00124 2.83873 R13 2.23606 -0.00030 0.00000 -0.00345 -0.00345 2.23261 R14 2.06825 0.00028 0.00000 0.00018 0.00018 2.06843 R15 2.05702 -0.00003 0.00000 0.00018 0.00018 2.05721 R16 2.06096 0.00000 0.00000 0.00012 0.00012 2.06109 R17 2.05357 0.00002 0.00000 0.00022 0.00022 2.05379 R18 2.05544 0.00007 0.00000 0.00044 0.00044 2.05588 R19 2.05839 0.00006 0.00000 0.00016 0.00016 2.05855 R20 2.62883 -0.00413 0.00000 -0.00904 -0.00904 2.61979 R21 2.69053 -0.00206 0.00000 0.00276 0.00276 2.69329 R22 1.82216 0.00022 0.00000 -0.00239 -0.00239 1.81977 A1 1.89871 -0.00004 0.00000 0.00019 0.00019 1.89890 A2 1.90174 0.00003 0.00000 -0.00030 -0.00030 1.90145 A3 1.91179 0.00001 0.00000 0.00128 0.00128 1.91306 A4 1.89840 -0.00004 0.00000 -0.00068 -0.00068 1.89772 A5 1.92830 0.00012 0.00000 -0.00009 -0.00009 1.92821 A6 1.92448 -0.00010 0.00000 -0.00042 -0.00042 1.92406 A7 1.92705 0.00169 0.00000 0.00073 0.00073 1.92778 A8 1.94938 -0.00086 0.00000 0.00054 0.00054 1.94992 A9 1.82887 0.00078 0.00000 -0.00392 -0.00392 1.82495 A10 1.96193 0.00005 0.00000 0.00167 0.00167 1.96360 A11 1.83237 -0.00248 0.00000 0.00176 0.00176 1.83413 A12 1.95648 0.00082 0.00000 -0.00109 -0.00110 1.95538 A13 1.87119 0.00104 0.00000 -0.00063 -0.00063 1.87055 A14 1.97362 -0.00396 0.00000 0.00166 0.00166 1.97528 A15 1.83274 0.00148 0.00000 0.00210 0.00210 1.83484 A16 1.91078 0.00098 0.00000 0.00211 0.00210 1.91288 A17 1.89680 -0.00063 0.00000 -0.00162 -0.00162 1.89518 A18 1.97390 0.00116 0.00000 -0.00365 -0.00365 1.97025 A19 1.97073 0.00012 0.00000 0.00064 0.00060 1.97133 A20 2.05158 0.00037 0.00000 0.00442 0.00439 2.05598 A21 2.01417 0.00005 0.00000 0.00312 0.00309 2.01726 A22 1.92797 0.00047 0.00000 -0.00197 -0.00197 1.92600 A23 1.94895 -0.00004 0.00000 -0.00070 -0.00070 1.94825 A24 1.93128 0.00016 0.00000 0.00258 0.00258 1.93387 A25 1.89135 -0.00033 0.00000 -0.00231 -0.00231 1.88904 A26 1.87160 -0.00030 0.00000 0.00169 0.00169 1.87329 A27 1.89035 0.00003 0.00000 0.00075 0.00075 1.89110 A28 1.95815 0.00011 0.00000 -0.00063 -0.00063 1.95752 A29 1.91325 0.00014 0.00000 0.00189 0.00189 1.91514 A30 1.90069 -0.00012 0.00000 -0.00048 -0.00048 1.90021 A31 1.89705 -0.00015 0.00000 -0.00041 -0.00041 1.89664 A32 1.89092 0.00001 0.00000 0.00000 0.00000 1.89092 A33 1.90301 0.00002 0.00000 -0.00039 -0.00039 1.90262 A34 1.91792 -0.00663 0.00000 -0.00009 -0.00009 1.91784 A35 1.74674 -0.00180 0.00000 0.00178 0.00178 1.74852 A36 1.90806 -0.00183 0.00000 -0.02396 -0.02396 1.88409 A37 1.79383 0.00000 0.00000 -0.01750 -0.01750 1.77633 D1 -0.99696 -0.00083 0.00000 -0.00109 -0.00109 -0.99805 D2 1.19971 -0.00012 0.00000 0.00206 0.00206 1.20176 D3 -2.96146 0.00089 0.00000 -0.00143 -0.00143 -2.96289 D4 1.09439 -0.00078 0.00000 -0.00010 -0.00010 1.09430 D5 -2.99212 -0.00008 0.00000 0.00305 0.00305 -2.98907 D6 -0.87011 0.00093 0.00000 -0.00044 -0.00043 -0.87054 D7 -3.08969 -0.00081 0.00000 -0.00127 -0.00127 -3.09096 D8 -0.89302 -0.00011 0.00000 0.00188 0.00188 -0.89114 D9 1.22900 0.00091 0.00000 -0.00161 -0.00161 1.22739 D10 -0.70174 -0.00001 0.00000 0.01439 0.01439 -0.68735 D11 -2.80944 0.00049 0.00000 0.01117 0.01117 -2.79827 D12 1.31373 0.00044 0.00000 0.01326 0.01326 1.32698 D13 -2.89133 -0.00022 0.00000 0.01186 0.01186 -2.87947 D14 1.28416 0.00028 0.00000 0.00864 0.00864 1.29280 D15 -0.87586 0.00023 0.00000 0.01072 0.01072 -0.86514 D16 1.26051 0.00037 0.00000 0.01109 0.01109 1.27160 D17 -0.84719 0.00087 0.00000 0.00787 0.00787 -0.83932 D18 -3.00720 0.00082 0.00000 0.00995 0.00995 -2.99725 D19 -3.04355 -0.00026 0.00000 -0.01098 -0.01098 -3.05453 D20 -0.93418 -0.00028 0.00000 -0.01061 -0.01061 -0.94479 D21 1.14647 -0.00025 0.00000 -0.01026 -0.01026 1.13621 D22 -0.86620 0.00136 0.00000 -0.00830 -0.00829 -0.87449 D23 1.24318 0.00133 0.00000 -0.00793 -0.00793 1.23525 D24 -2.95936 0.00136 0.00000 -0.00758 -0.00758 -2.96693 D25 1.19314 -0.00122 0.00000 -0.00566 -0.00566 1.18748 D26 -2.98066 -0.00124 0.00000 -0.00530 -0.00530 -2.98596 D27 -0.90002 -0.00121 0.00000 -0.00495 -0.00495 -0.90496 D28 -3.01131 -0.00157 0.00000 -0.01329 -0.01329 -3.02460 D29 1.24093 -0.00274 0.00000 -0.01317 -0.01317 1.22776 D30 -0.89395 -0.00166 0.00000 -0.01573 -0.01573 -0.90968 D31 -1.62603 0.00037 0.00000 0.02244 0.02245 -1.60359 D32 2.24465 -0.00032 0.00000 0.01108 0.01109 2.25573 D33 2.57209 0.00094 0.00000 0.02072 0.02071 2.59281 D34 0.15959 0.00026 0.00000 0.00936 0.00936 0.16894 D35 0.45426 0.00026 0.00000 0.02374 0.02374 0.47801 D36 -1.95824 -0.00042 0.00000 0.01238 0.01239 -1.94586 D37 -2.97659 -0.00115 0.00000 0.03190 0.03190 -2.94469 D38 -0.97893 0.00049 0.00000 0.03148 0.03148 -0.94746 D39 1.14676 0.00206 0.00000 0.03059 0.03060 1.17736 D40 1.09706 0.00047 0.00000 0.01854 0.01854 1.11560 D41 -3.07999 0.00033 0.00000 0.01380 0.01381 -3.06618 D42 -0.97285 0.00045 0.00000 0.01606 0.01606 -0.95679 D43 -1.29773 -0.00027 0.00000 0.00789 0.00788 -1.28985 D44 0.80841 -0.00040 0.00000 0.00315 0.00315 0.81156 D45 2.91555 -0.00029 0.00000 0.00541 0.00540 2.92095 D46 -0.92510 0.00062 0.00000 -0.00600 -0.00600 -0.93110 D47 -1.32036 -0.00520 0.00000 -0.49702 -0.49702 -1.81738 Item Value Threshold Converged? Maximum Force 0.006629 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.606754 0.001800 NO RMS Displacement 0.071322 0.001200 NO Predicted change in Energy=-1.812842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640415 -1.332894 -1.149266 2 1 0 1.177456 -2.308488 -1.012935 3 1 0 1.431431 -0.983229 -2.159732 4 1 0 2.718123 -1.433196 -1.029833 5 6 0 1.087051 -0.358914 -0.125283 6 6 0 -0.469737 -0.266749 -0.244161 7 1 0 -0.714057 -0.288335 -1.309861 8 6 0 -1.040252 0.983104 0.380893 9 1 0 0.087224 1.698591 0.498366 10 1 0 -1.326301 0.844424 1.422687 11 6 0 -1.981454 1.812690 -0.445245 12 1 0 -2.889025 1.244991 -0.673523 13 1 0 -2.271716 2.725344 0.072365 14 1 0 -1.522744 2.088014 -1.395700 15 6 0 1.544251 -0.703904 1.284838 16 1 0 1.083398 -0.064483 2.033122 17 1 0 1.294122 -1.738641 1.509182 18 1 0 2.624682 -0.578821 1.345481 19 8 0 1.568372 0.917836 -0.547340 20 8 0 1.250811 1.878357 0.400541 21 8 0 -0.958883 -1.458280 0.356996 22 8 0 -2.346682 -1.566836 0.051207 23 1 0 -2.752498 -1.312190 0.886551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088439 0.000000 3 H 1.089487 1.770864 0.000000 4 H 1.088935 1.772026 1.770514 0.000000 5 C 1.517693 2.144047 2.155771 2.152369 0.000000 6 C 2.531526 2.733671 2.792346 3.484298 1.564037 7 H 2.580781 2.783343 2.410036 3.628909 2.156894 8 C 3.858913 4.206609 4.053450 4.685514 2.565666 9 H 3.783781 4.419199 4.008059 4.366362 2.371058 10 H 4.489661 4.705518 4.876384 5.249741 3.109421 11 C 4.848534 5.223513 4.733330 5.741389 3.772792 12 H 5.233321 5.410977 5.083317 6.224127 4.322297 13 H 5.767708 6.197913 5.696408 6.588383 4.564321 14 H 4.665718 5.173666 4.329368 5.524286 3.796372 15 C 2.515897 2.826480 3.457719 2.695839 1.522003 16 H 3.470839 3.784556 4.306419 3.731943 2.178397 17 H 2.711438 2.588322 3.748391 2.927059 2.148954 18 H 2.785887 3.263179 3.724770 2.526025 2.139116 19 O 2.330943 3.283102 2.496520 2.661218 1.428248 20 O 3.586897 4.419612 3.843995 3.894273 2.304059 21 O 3.006808 2.676473 3.503312 3.929924 2.372139 22 O 4.170469 3.755262 4.416219 5.180614 3.644276 23 H 4.841763 4.477186 5.185877 5.797833 4.083464 6 7 8 9 10 6 C 0.000000 7 H 1.093561 0.000000 8 C 1.509408 2.140470 0.000000 9 H 2.173502 2.803500 1.340494 0.000000 10 H 2.178713 3.020729 1.089216 1.892624 0.000000 11 C 2.578719 2.601570 1.502191 2.276587 2.203618 12 H 2.884903 2.736147 2.144374 3.230656 2.645119 13 H 3.507127 3.663211 2.155712 2.607738 2.501008 14 H 2.824850 2.511649 2.147070 2.516175 3.086813 15 C 2.566143 3.464840 3.216017 2.917781 3.264413 16 H 2.763902 3.802169 2.887418 2.540919 2.646770 17 H 2.889961 3.752755 3.759020 3.780597 3.680533 18 H 3.492818 4.275792 4.098997 3.513246 4.200221 19 O 2.376772 2.691796 2.769620 1.974051 3.502217 20 O 2.824430 3.388324 2.459844 1.181448 2.958937 21 O 1.421408 2.051127 2.442856 3.328687 2.563813 22 O 2.302258 2.480431 2.884033 4.097178 2.955725 23 H 2.753626 3.166662 2.907895 4.156863 2.640542 11 12 13 14 15 11 C 0.000000 12 H 1.094568 0.000000 13 H 1.088627 1.768860 0.000000 14 H 1.090680 1.760383 1.767021 0.000000 15 C 4.664443 5.223725 5.271759 4.938274 0.000000 16 H 4.365707 4.982047 4.783774 4.814773 1.086818 17 H 5.211634 5.582560 5.891248 5.569234 1.087922 18 H 5.490220 6.148466 6.042602 5.641562 1.089337 19 O 3.662301 4.471167 4.289218 3.412335 2.446937 20 O 3.341736 4.323541 3.637758 3.311049 2.745207 21 O 3.519728 3.477800 4.394002 3.995758 2.774104 22 O 3.435266 2.953936 4.292887 4.016260 4.172033 23 H 3.483255 2.998607 4.146773 4.275787 4.357832 16 17 18 19 20 16 H 0.000000 17 H 1.766839 0.000000 18 H 1.764356 1.772673 0.000000 19 O 2.803379 3.370663 2.634112 0.000000 20 O 2.543222 3.783337 2.969538 1.386335 0.000000 21 O 2.987135 2.546009 3.820011 3.584796 4.002223 22 O 4.236803 3.925642 5.231231 4.675414 4.993330 23 H 4.193506 4.116390 5.446330 5.069416 5.142206 21 22 23 21 O 0.000000 22 O 1.425229 0.000000 23 H 1.875854 0.962980 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658437 -1.309223 -1.145196 2 1 0 1.193320 -2.285769 -1.023843 3 1 0 1.463045 -0.950350 -2.155153 4 1 0 2.734422 -1.411153 -1.012357 5 6 0 1.091889 -0.344234 -0.119910 6 6 0 -0.463143 -0.250200 -0.258635 7 1 0 -0.693279 -0.262047 -1.327641 8 6 0 -1.041426 0.994258 0.370036 9 1 0 0.084670 1.708076 0.508940 10 1 0 -1.341358 0.846333 1.406640 11 6 0 -1.971232 1.831746 -0.461020 12 1 0 -2.875911 1.266596 -0.706458 13 1 0 -2.267991 2.739843 0.060903 14 1 0 -1.499816 2.115396 -1.402769 15 6 0 1.530162 -0.702166 1.292994 16 1 0 1.059651 -0.069284 2.040826 17 1 0 1.276663 -1.738755 1.504643 18 1 0 2.609740 -0.578191 1.369120 19 8 0 1.579284 0.936023 -0.523989 20 8 0 1.249525 1.888118 0.428218 21 8 0 -0.960710 -1.446853 0.325187 22 8 0 -2.344364 -1.551932 0.000008 23 1 0 -2.761151 -1.304623 0.832148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5684838 1.1788448 0.8336251 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.4471011984 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.4312389494 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.56D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001687 -0.000682 -0.000666 Ang= -0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.137669276 A.U. after 16 cycles NFock= 16 Conv=0.73D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019897 0.000056787 -0.000028201 2 1 0.000005912 -0.000012758 0.000003822 3 1 -0.000003654 0.000004415 0.000006197 4 1 0.000005211 0.000001118 -0.000008452 5 6 -0.000104485 -0.000017353 0.000023010 6 6 0.000362688 0.000429184 -0.000613506 7 1 0.000012273 -0.000017924 0.000156848 8 6 -0.000112715 -0.000062983 -0.000204047 9 1 0.000122840 0.000066306 0.000024369 10 1 0.000042915 -0.000002436 -0.000013215 11 6 -0.000081477 -0.000125681 0.000013679 12 1 0.000083800 -0.000062433 0.000137416 13 1 0.000050386 0.000051785 -0.000008154 14 1 0.000026483 -0.000022079 0.000003173 15 6 0.000058965 -0.000054908 -0.000042480 16 1 0.000041107 0.000066235 0.000000684 17 1 -0.000038942 -0.000004866 0.000022910 18 1 0.000003980 -0.000048548 0.000008523 19 8 0.000108973 -0.000125939 -0.000078713 20 8 -0.000123533 0.000146512 0.000121381 21 8 -0.001376606 -0.000183820 0.000546374 22 8 0.000737625 0.000423886 -0.000107116 23 1 0.000158357 -0.000504498 0.000035501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001376606 RMS 0.000247328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000880221 RMS 0.000156329 Search for a saddle point. Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.20339 0.00159 0.00230 0.00247 0.00274 Eigenvalues --- 0.00789 0.00851 0.01298 0.02401 0.03092 Eigenvalues --- 0.03797 0.04321 0.04393 0.04487 0.04575 Eigenvalues --- 0.04661 0.05565 0.05648 0.05988 0.06798 Eigenvalues --- 0.07464 0.07903 0.09724 0.10676 0.11849 Eigenvalues --- 0.12099 0.12439 0.13287 0.14072 0.14186 Eigenvalues --- 0.14589 0.14717 0.15375 0.15987 0.17475 Eigenvalues --- 0.18182 0.19225 0.22224 0.22554 0.23017 Eigenvalues --- 0.24160 0.25895 0.26742 0.27854 0.29041 Eigenvalues --- 0.30703 0.31452 0.31888 0.32861 0.32952 Eigenvalues --- 0.33179 0.33274 0.33367 0.33424 0.33625 Eigenvalues --- 0.33647 0.33921 0.34235 0.39003 0.48383 Eigenvalues --- 0.48926 0.63152 1.17950 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93382 -0.16034 -0.09933 -0.09079 -0.07890 D29 A18 D34 D35 D42 1 -0.06934 0.06702 0.06254 -0.05807 -0.05462 RFO step: Lambda0=4.667278686D-07 Lambda=-1.31042522D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02595430 RMS(Int)= 0.00093480 Iteration 2 RMS(Cart)= 0.00093416 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05685 0.00001 0.00000 -0.00002 -0.00002 2.05683 R2 2.05883 0.00000 0.00000 -0.00004 -0.00004 2.05879 R3 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R4 2.86802 0.00000 0.00000 0.00017 0.00017 2.86820 R5 2.95560 0.00010 0.00000 -0.00179 -0.00179 2.95382 R6 2.87617 0.00002 0.00000 -0.00026 -0.00026 2.87591 R7 2.69900 0.00009 0.00000 0.00071 0.00071 2.69970 R8 2.06653 -0.00016 0.00000 -0.00092 -0.00092 2.06561 R9 2.85237 -0.00022 0.00000 -0.00161 -0.00161 2.85076 R10 2.68607 0.00059 0.00000 0.00390 0.00390 2.68997 R11 2.05832 -0.00002 0.00000 -0.00017 -0.00017 2.05814 R12 2.83873 -0.00022 0.00000 -0.00107 -0.00107 2.83766 R13 2.23261 -0.00013 0.00000 0.00365 0.00365 2.23627 R14 2.06843 -0.00007 0.00000 -0.00053 -0.00053 2.06790 R15 2.05721 0.00003 0.00000 0.00022 0.00022 2.05743 R16 2.06109 0.00000 0.00000 -0.00016 -0.00016 2.06092 R17 2.05379 0.00002 0.00000 0.00012 0.00012 2.05390 R18 2.05588 0.00002 0.00000 0.00015 0.00015 2.05602 R19 2.05855 0.00000 0.00000 -0.00003 -0.00003 2.05852 R20 2.61979 0.00025 0.00000 0.00131 0.00131 2.62110 R21 2.69329 -0.00085 0.00000 -0.00235 -0.00235 2.69094 R22 1.81977 -0.00017 0.00000 -0.00111 -0.00111 1.81866 A1 1.89890 0.00000 0.00000 -0.00002 -0.00002 1.89889 A2 1.90145 -0.00001 0.00000 0.00007 0.00007 1.90152 A3 1.91306 0.00001 0.00000 0.00022 0.00022 1.91328 A4 1.89772 0.00000 0.00000 -0.00013 -0.00013 1.89759 A5 1.92821 -0.00001 0.00000 -0.00006 -0.00006 1.92815 A6 1.92406 0.00001 0.00000 -0.00008 -0.00008 1.92398 A7 1.92778 -0.00010 0.00000 -0.00018 -0.00018 1.92760 A8 1.94992 0.00004 0.00000 -0.00010 -0.00010 1.94982 A9 1.82495 -0.00004 0.00000 -0.00114 -0.00114 1.82381 A10 1.96360 0.00004 0.00000 0.00099 0.00099 1.96459 A11 1.83413 0.00011 0.00000 0.00001 0.00001 1.83414 A12 1.95538 -0.00006 0.00000 0.00028 0.00028 1.95566 A13 1.87055 -0.00004 0.00000 0.00010 0.00009 1.87065 A14 1.97528 0.00015 0.00000 0.00055 0.00055 1.97583 A15 1.83484 0.00001 0.00000 0.00124 0.00124 1.83608 A16 1.91288 -0.00002 0.00000 0.00126 0.00126 1.91414 A17 1.89518 -0.00003 0.00000 -0.00203 -0.00203 1.89315 A18 1.97025 -0.00008 0.00000 -0.00120 -0.00120 1.96906 A19 1.97133 0.00007 0.00000 -0.00243 -0.00244 1.96890 A20 2.05598 -0.00008 0.00000 0.00069 0.00069 2.05666 A21 2.01726 -0.00002 0.00000 -0.00237 -0.00238 2.01488 A22 1.92600 -0.00021 0.00000 -0.00349 -0.00349 1.92251 A23 1.94825 0.00003 0.00000 0.00025 0.00025 1.94850 A24 1.93387 -0.00001 0.00000 0.00087 0.00087 1.93473 A25 1.88904 0.00009 0.00000 0.00062 0.00062 1.88966 A26 1.87329 0.00011 0.00000 0.00174 0.00174 1.87503 A27 1.89110 0.00000 0.00000 0.00013 0.00013 1.89123 A28 1.95752 -0.00002 0.00000 -0.00131 -0.00131 1.95621 A29 1.91514 0.00001 0.00000 0.00027 0.00027 1.91541 A30 1.90021 0.00003 0.00000 0.00103 0.00103 1.90124 A31 1.89664 0.00001 0.00000 0.00077 0.00077 1.89741 A32 1.89092 -0.00001 0.00000 -0.00032 -0.00032 1.89061 A33 1.90262 -0.00001 0.00000 -0.00045 -0.00045 1.90217 A34 1.91784 0.00026 0.00000 0.00135 0.00135 1.91918 A35 1.74852 0.00013 0.00000 0.00109 0.00109 1.74962 A36 1.88409 0.00020 0.00000 -0.00263 -0.00263 1.88146 A37 1.77633 -0.00017 0.00000 -0.00426 -0.00426 1.77208 D1 -0.99805 0.00002 0.00000 -0.00709 -0.00709 -1.00514 D2 1.20176 0.00002 0.00000 -0.00600 -0.00600 1.19576 D3 -2.96289 -0.00005 0.00000 -0.00644 -0.00644 -2.96933 D4 1.09430 0.00002 0.00000 -0.00701 -0.00701 1.08729 D5 -2.98907 0.00003 0.00000 -0.00592 -0.00592 -2.99500 D6 -0.87054 -0.00005 0.00000 -0.00636 -0.00636 -0.87690 D7 -3.09096 0.00001 0.00000 -0.00726 -0.00726 -3.09822 D8 -0.89114 0.00002 0.00000 -0.00617 -0.00617 -0.89732 D9 1.22739 -0.00005 0.00000 -0.00661 -0.00661 1.22078 D10 -0.68735 0.00006 0.00000 -0.00647 -0.00647 -0.69383 D11 -2.79827 0.00002 0.00000 -0.00845 -0.00845 -2.80672 D12 1.32698 0.00002 0.00000 -0.00816 -0.00816 1.31883 D13 -2.87947 0.00006 0.00000 -0.00695 -0.00695 -2.88642 D14 1.29280 0.00001 0.00000 -0.00893 -0.00893 1.28387 D15 -0.86514 0.00001 0.00000 -0.00863 -0.00863 -0.87377 D16 1.27160 0.00003 0.00000 -0.00787 -0.00787 1.26373 D17 -0.83932 -0.00001 0.00000 -0.00984 -0.00984 -0.84916 D18 -2.99725 -0.00001 0.00000 -0.00955 -0.00955 -3.00680 D19 -3.05453 -0.00004 0.00000 -0.02293 -0.02293 -3.07746 D20 -0.94479 -0.00003 0.00000 -0.02263 -0.02263 -0.96741 D21 1.13621 -0.00002 0.00000 -0.02239 -0.02239 1.11382 D22 -0.87449 -0.00011 0.00000 -0.02248 -0.02248 -0.89697 D23 1.23525 -0.00010 0.00000 -0.02218 -0.02218 1.21307 D24 -2.96693 -0.00010 0.00000 -0.02195 -0.02195 -2.98888 D25 1.18748 0.00002 0.00000 -0.02161 -0.02161 1.16587 D26 -2.98596 0.00003 0.00000 -0.02131 -0.02131 -3.00727 D27 -0.90496 0.00004 0.00000 -0.02107 -0.02107 -0.92604 D28 -3.02460 0.00003 0.00000 -0.00583 -0.00583 -3.03043 D29 1.22776 0.00011 0.00000 -0.00514 -0.00514 1.22262 D30 -0.90968 0.00002 0.00000 -0.00652 -0.00652 -0.91620 D31 -1.60359 0.00006 0.00000 0.02385 0.02385 -1.57974 D32 2.25573 0.00010 0.00000 0.03010 0.03010 2.28584 D33 2.59281 0.00002 0.00000 0.02249 0.02249 2.61530 D34 0.16894 0.00007 0.00000 0.02875 0.02875 0.19769 D35 0.47801 0.00012 0.00000 0.02499 0.02500 0.50300 D36 -1.94586 0.00017 0.00000 0.03125 0.03125 -1.91461 D37 -2.94469 0.00019 0.00000 0.01464 0.01464 -2.93005 D38 -0.94746 0.00014 0.00000 0.01445 0.01445 -0.93301 D39 1.17736 0.00005 0.00000 0.01383 0.01383 1.19119 D40 1.11560 0.00004 0.00000 0.01791 0.01791 1.13351 D41 -3.06618 0.00002 0.00000 0.01650 0.01650 -3.04968 D42 -0.95679 0.00004 0.00000 0.01744 0.01744 -0.93935 D43 -1.28985 0.00006 0.00000 0.02431 0.02431 -1.26554 D44 0.81156 0.00004 0.00000 0.02290 0.02290 0.83446 D45 2.92095 0.00006 0.00000 0.02383 0.02383 2.94478 D46 -0.93110 -0.00001 0.00000 0.00238 0.00238 -0.92871 D47 -1.81738 -0.00088 0.00000 -0.10507 -0.10507 -1.92246 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.146533 0.001800 NO RMS Displacement 0.026261 0.001200 NO Predicted change in Energy=-6.687712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.641372 -1.339003 -1.141984 2 1 0 1.176091 -2.312653 -0.999861 3 1 0 1.432996 -0.994760 -2.154411 4 1 0 2.718870 -1.441164 -1.022339 5 6 0 1.090807 -0.357448 -0.123605 6 6 0 -0.463800 -0.254543 -0.249560 7 1 0 -0.703139 -0.271265 -1.315979 8 6 0 -1.029656 0.994957 0.378374 9 1 0 0.096674 1.711654 0.480520 10 1 0 -1.299136 0.856912 1.424564 11 6 0 -1.992069 1.813542 -0.433137 12 1 0 -2.906290 1.242689 -0.622323 13 1 0 -2.264936 2.735550 0.077559 14 1 0 -1.561778 2.071603 -1.401459 15 6 0 1.540768 -0.700170 1.289250 16 1 0 1.098573 -0.039577 2.030456 17 1 0 1.262687 -1.725255 1.525076 18 1 0 2.624274 -0.604400 1.348122 19 8 0 1.583413 0.914032 -0.549793 20 8 0 1.263751 1.884365 0.388352 21 8 0 -0.966068 -1.446839 0.344092 22 8 0 -2.346966 -1.550101 0.012145 23 1 0 -2.762450 -1.389732 0.865290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088430 0.000000 3 H 1.089464 1.770826 0.000000 4 H 1.088923 1.772051 1.770405 0.000000 5 C 1.517784 2.144276 2.155791 2.152383 0.000000 6 C 2.530657 2.736422 2.788228 3.483482 1.563092 7 H 2.582067 2.792614 2.406135 3.628364 2.155789 8 C 3.859178 4.207747 4.054459 4.684883 2.564634 9 H 3.784854 4.421731 4.006657 4.367466 2.373700 10 H 4.478370 4.695819 4.868501 5.235729 3.095694 11 C 4.862397 5.232962 4.751886 5.756146 3.783270 12 H 5.255132 5.426676 5.116920 6.245438 4.334275 13 H 5.774817 6.203696 5.707155 6.594925 4.568164 14 H 4.686122 5.184487 4.351804 5.550424 3.816990 15 C 2.515776 2.823671 3.457918 2.698229 1.521868 16 H 3.470953 3.788892 4.305499 3.729526 2.177402 17 H 2.721360 2.593807 3.755163 2.947965 2.149090 18 H 2.776034 3.244747 3.720116 2.515593 2.139740 19 O 2.330282 3.283286 2.498182 2.656974 1.428622 20 O 3.588122 4.421512 3.844951 3.894427 2.306021 21 O 3.003131 2.672954 3.493193 3.930131 2.374078 22 O 4.157333 3.744004 4.392093 5.171529 3.641309 23 H 4.839977 4.454512 5.184242 5.797470 4.109880 6 7 8 9 10 6 C 0.000000 7 H 1.093075 0.000000 8 C 1.508557 2.140272 0.000000 9 H 2.170963 2.792683 1.338920 0.000000 10 H 2.176192 3.023007 1.089123 1.889468 0.000000 11 C 2.578039 2.605221 1.501623 2.282103 2.201443 12 H 2.889016 2.761719 2.141149 3.233261 2.630877 13 H 3.505960 3.663618 2.155475 2.605368 2.505290 14 H 2.818401 2.496718 2.147121 2.534141 3.087210 15 C 2.566089 3.465010 3.210955 2.925123 3.241584 16 H 2.772308 3.807686 2.885999 2.544192 2.630552 17 H 2.879771 3.748353 3.737555 3.776642 3.638767 18 H 3.494452 4.275522 4.104822 3.536326 4.187412 19 O 2.376298 2.687060 2.774199 1.976902 3.494344 20 O 2.822462 3.379369 2.459850 1.183382 2.949200 21 O 1.423469 2.051083 2.442864 3.335282 2.566247 22 O 2.300711 2.470122 2.889074 4.102413 2.981038 23 H 2.795592 3.201510 2.987708 4.235709 2.738884 11 12 13 14 15 11 C 0.000000 12 H 1.094287 0.000000 13 H 1.088745 1.769125 0.000000 14 H 1.090593 1.761211 1.767131 0.000000 15 C 4.665437 5.215854 5.268373 4.954638 0.000000 16 H 4.365250 4.971958 4.777900 4.828311 1.086879 17 H 5.191447 5.549809 5.868408 5.564022 1.088000 18 H 5.507264 6.154797 6.055904 5.678400 1.089323 19 O 3.688740 4.502300 4.303637 3.457967 2.447355 20 O 3.358604 4.338484 3.643177 3.349939 2.751032 21 O 3.505260 3.454270 4.387537 3.972563 2.781198 22 O 3.411499 2.918059 4.286935 3.966300 4.179456 23 H 3.541238 3.027097 4.229183 4.308202 4.378690 16 17 18 19 20 16 H 0.000000 17 H 1.767443 0.000000 18 H 1.764191 1.772442 0.000000 19 O 2.793229 3.372504 2.644071 0.000000 20 O 2.534826 3.784376 2.994350 1.387027 0.000000 21 O 3.014456 2.537633 3.822085 3.587840 4.008861 22 O 4.269309 3.917809 5.233777 4.672859 4.997435 23 H 4.253002 4.092630 5.465041 5.118234 5.211283 21 22 23 21 O 0.000000 22 O 1.423985 0.000000 23 H 1.871336 0.962394 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.653017 -1.325696 -1.132014 2 1 0 1.187028 -2.299893 -0.996092 3 1 0 1.453241 -0.979304 -2.145441 4 1 0 2.729491 -1.427584 -1.003266 5 6 0 1.093140 -0.346688 -0.116265 6 6 0 -0.460371 -0.244280 -0.255456 7 1 0 -0.690453 -0.258747 -1.323943 8 6 0 -1.032295 1.003535 0.370328 9 1 0 0.092735 1.720566 0.483821 10 1 0 -1.310756 0.863025 1.413834 11 6 0 -1.988067 1.823444 -0.447670 12 1 0 -2.900317 1.252555 -0.646039 13 1 0 -2.265827 2.744175 0.062690 14 1 0 -1.549537 2.083876 -1.411652 15 6 0 1.531022 -0.692330 1.299671 16 1 0 1.082079 -0.033611 2.038484 17 1 0 1.251441 -1.718077 1.530799 18 1 0 2.613928 -0.596149 1.368141 19 8 0 1.588759 0.925985 -0.535342 20 8 0 1.260477 1.894066 0.402152 21 8 0 -0.967143 -1.438146 0.331171 22 8 0 -2.345060 -1.541360 -0.012957 23 1 0 -2.768003 -1.383099 0.836910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5722775 1.1759771 0.8318104 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.2484925967 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.2326803833 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.56D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002620 -0.001031 0.000620 Ang= 0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.137738312 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013922 0.000008021 0.000000237 2 1 0.000000898 0.000000652 -0.000001910 3 1 0.000001436 -0.000000893 -0.000007625 4 1 0.000003778 0.000001384 -0.000000163 5 6 0.000020627 -0.000021027 0.000015290 6 6 -0.000127508 -0.000367115 0.000110574 7 1 0.000002145 0.000002673 -0.000073174 8 6 -0.000010155 0.000051550 0.000111376 9 1 -0.000144139 -0.000055223 -0.000043960 10 1 0.000021942 -0.000020401 0.000010616 11 6 0.000051517 0.000062940 -0.000009036 12 1 -0.000069153 0.000034017 -0.000058393 13 1 -0.000018258 -0.000019100 -0.000001021 14 1 -0.000025825 0.000000522 -0.000015660 15 6 -0.000024848 0.000008060 0.000011085 16 1 0.000002482 -0.000014397 0.000000245 17 1 -0.000006463 0.000005566 -0.000005487 18 1 0.000005666 0.000002775 -0.000009789 19 8 -0.000085339 0.000162867 0.000179318 20 8 0.000167022 -0.000169558 -0.000167118 21 8 0.000688409 0.000270689 0.000045853 22 8 -0.000400661 0.000145680 -0.000169580 23 1 -0.000067496 -0.000089681 0.000078320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688409 RMS 0.000129658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470860 RMS 0.000082758 Search for a saddle point. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.20308 0.00142 0.00228 0.00246 0.00271 Eigenvalues --- 0.00571 0.00848 0.01302 0.02376 0.03091 Eigenvalues --- 0.03799 0.04321 0.04393 0.04487 0.04575 Eigenvalues --- 0.04661 0.05566 0.05647 0.05985 0.06798 Eigenvalues --- 0.07464 0.07904 0.09725 0.10677 0.11846 Eigenvalues --- 0.12099 0.12439 0.13285 0.14070 0.14184 Eigenvalues --- 0.14591 0.14717 0.15376 0.15983 0.17469 Eigenvalues --- 0.18183 0.19227 0.22230 0.22567 0.23016 Eigenvalues --- 0.24161 0.25907 0.26695 0.27852 0.29014 Eigenvalues --- 0.30706 0.31464 0.31884 0.32862 0.32951 Eigenvalues --- 0.33178 0.33274 0.33367 0.33424 0.33621 Eigenvalues --- 0.33647 0.33921 0.34236 0.39045 0.48405 Eigenvalues --- 0.48923 0.63161 1.17892 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93417 -0.15939 -0.09914 -0.09081 -0.07887 D29 A18 D34 D35 D44 1 -0.06965 0.06704 0.06346 -0.05684 0.05408 RFO step: Lambda0=3.065096968D-07 Lambda=-1.14734510D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00748502 RMS(Int)= 0.00012153 Iteration 2 RMS(Cart)= 0.00011176 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05683 0.00000 0.00000 0.00002 0.00002 2.05686 R2 2.05879 0.00001 0.00000 0.00002 0.00002 2.05881 R3 2.05777 0.00000 0.00000 0.00002 0.00002 2.05779 R4 2.86820 0.00001 0.00000 0.00005 0.00005 2.86824 R5 2.95382 -0.00004 0.00000 0.00064 0.00064 2.95446 R6 2.87591 -0.00001 0.00000 0.00001 0.00001 2.87592 R7 2.69970 -0.00007 0.00000 -0.00029 -0.00029 2.69942 R8 2.06561 0.00007 0.00000 0.00040 0.00040 2.06601 R9 2.85076 0.00013 0.00000 0.00050 0.00050 2.85126 R10 2.68997 -0.00037 0.00000 -0.00217 -0.00217 2.68779 R11 2.05814 0.00001 0.00000 -0.00016 -0.00016 2.05798 R12 2.83766 0.00013 0.00000 0.00016 0.00016 2.83781 R13 2.23627 0.00015 0.00000 -0.00058 -0.00058 2.23569 R14 2.06790 0.00005 0.00000 0.00012 0.00012 2.06802 R15 2.05743 -0.00001 0.00000 -0.00002 -0.00002 2.05741 R16 2.06092 0.00000 0.00000 0.00005 0.00005 2.06097 R17 2.05390 -0.00001 0.00000 -0.00004 -0.00004 2.05386 R18 2.05602 -0.00001 0.00000 -0.00002 -0.00002 2.05600 R19 2.05852 0.00001 0.00000 0.00003 0.00003 2.05855 R20 2.62110 -0.00031 0.00000 -0.00057 -0.00057 2.62053 R21 2.69094 0.00047 0.00000 0.00308 0.00308 2.69402 R22 1.81866 0.00008 0.00000 0.00001 0.00001 1.81867 A1 1.89889 0.00000 0.00000 -0.00003 -0.00003 1.89886 A2 1.90152 0.00000 0.00000 -0.00002 -0.00002 1.90149 A3 1.91328 0.00000 0.00000 0.00015 0.00015 1.91343 A4 1.89759 0.00000 0.00000 -0.00004 -0.00004 1.89755 A5 1.92815 0.00001 0.00000 0.00002 0.00002 1.92817 A6 1.92398 0.00000 0.00000 -0.00008 -0.00008 1.92390 A7 1.92760 0.00008 0.00000 0.00020 0.00020 1.92780 A8 1.94982 -0.00002 0.00000 -0.00003 -0.00003 1.94979 A9 1.82381 0.00000 0.00000 -0.00009 -0.00009 1.82373 A10 1.96459 -0.00004 0.00000 -0.00019 -0.00019 1.96440 A11 1.83414 -0.00006 0.00000 0.00017 0.00017 1.83431 A12 1.95566 0.00004 0.00000 -0.00004 -0.00004 1.95562 A13 1.87065 0.00002 0.00000 -0.00045 -0.00045 1.87019 A14 1.97583 -0.00004 0.00000 0.00028 0.00028 1.97611 A15 1.83608 -0.00002 0.00000 -0.00053 -0.00053 1.83555 A16 1.91414 0.00001 0.00000 -0.00036 -0.00036 1.91378 A17 1.89315 0.00002 0.00000 0.00080 0.00080 1.89396 A18 1.96906 0.00002 0.00000 0.00027 0.00027 1.96932 A19 1.96890 -0.00006 0.00000 -0.00011 -0.00011 1.96879 A20 2.05666 0.00006 0.00000 0.00019 0.00019 2.05686 A21 2.01488 0.00002 0.00000 0.00062 0.00062 2.01550 A22 1.92251 0.00011 0.00000 0.00039 0.00039 1.92290 A23 1.94850 -0.00002 0.00000 -0.00018 -0.00018 1.94832 A24 1.93473 0.00002 0.00000 0.00015 0.00015 1.93488 A25 1.88966 -0.00005 0.00000 -0.00029 -0.00029 1.88937 A26 1.87503 -0.00006 0.00000 -0.00001 -0.00001 1.87501 A27 1.89123 -0.00001 0.00000 -0.00006 -0.00006 1.89117 A28 1.95621 0.00002 0.00000 0.00007 0.00007 1.95628 A29 1.91541 -0.00001 0.00000 0.00001 0.00001 1.91542 A30 1.90124 -0.00001 0.00000 -0.00019 -0.00019 1.90105 A31 1.89741 0.00000 0.00000 -0.00002 -0.00002 1.89740 A32 1.89061 0.00000 0.00000 0.00010 0.00010 1.89070 A33 1.90217 0.00001 0.00000 0.00003 0.00003 1.90220 A34 1.91918 -0.00015 0.00000 -0.00006 -0.00006 1.91913 A35 1.74962 -0.00014 0.00000 -0.00037 -0.00037 1.74925 A36 1.88146 -0.00017 0.00000 -0.00209 -0.00209 1.87937 A37 1.77208 0.00007 0.00000 -0.00172 -0.00172 1.77035 D1 -1.00514 -0.00001 0.00000 -0.00024 -0.00024 -1.00539 D2 1.19576 -0.00001 0.00000 -0.00036 -0.00036 1.19540 D3 -2.96933 0.00002 0.00000 -0.00048 -0.00048 -2.96981 D4 1.08729 -0.00001 0.00000 -0.00017 -0.00017 1.08712 D5 -2.99500 -0.00001 0.00000 -0.00029 -0.00029 -2.99529 D6 -0.87690 0.00002 0.00000 -0.00041 -0.00041 -0.87731 D7 -3.09822 -0.00001 0.00000 -0.00026 -0.00026 -3.09848 D8 -0.89732 -0.00001 0.00000 -0.00038 -0.00038 -0.89769 D9 1.22078 0.00002 0.00000 -0.00049 -0.00049 1.22029 D10 -0.69383 -0.00001 0.00000 0.00199 0.00199 -0.69183 D11 -2.80672 -0.00001 0.00000 0.00259 0.00259 -2.80413 D12 1.31883 0.00001 0.00000 0.00245 0.00245 1.32128 D13 -2.88642 -0.00001 0.00000 0.00202 0.00202 -2.88440 D14 1.28387 -0.00001 0.00000 0.00261 0.00261 1.28648 D15 -0.87377 0.00001 0.00000 0.00248 0.00248 -0.87129 D16 1.26373 -0.00001 0.00000 0.00206 0.00206 1.26579 D17 -0.84916 0.00000 0.00000 0.00266 0.00266 -0.84650 D18 -3.00680 0.00001 0.00000 0.00253 0.00253 -3.00428 D19 -3.07746 -0.00001 0.00000 0.00085 0.00085 -3.07661 D20 -0.96741 -0.00002 0.00000 0.00088 0.00088 -0.96654 D21 1.11382 -0.00002 0.00000 0.00081 0.00081 1.11462 D22 -0.89697 0.00004 0.00000 0.00094 0.00094 -0.89603 D23 1.21307 0.00004 0.00000 0.00097 0.00097 1.21404 D24 -2.98888 0.00004 0.00000 0.00090 0.00090 -2.98798 D25 1.16587 -0.00002 0.00000 0.00100 0.00100 1.16687 D26 -3.00727 -0.00003 0.00000 0.00103 0.00103 -3.00624 D27 -0.92604 -0.00003 0.00000 0.00096 0.00096 -0.92508 D28 -3.03043 -0.00005 0.00000 0.00076 0.00076 -3.02967 D29 1.22262 -0.00011 0.00000 0.00051 0.00051 1.22312 D30 -0.91620 -0.00006 0.00000 0.00065 0.00065 -0.91554 D31 -1.57974 0.00001 0.00000 -0.00507 -0.00507 -1.58481 D32 2.28584 -0.00003 0.00000 -0.00620 -0.00620 2.27964 D33 2.61530 0.00001 0.00000 -0.00442 -0.00442 2.61088 D34 0.19769 -0.00003 0.00000 -0.00555 -0.00555 0.19214 D35 0.50300 -0.00003 0.00000 -0.00537 -0.00537 0.49764 D36 -1.91461 -0.00007 0.00000 -0.00650 -0.00650 -1.92111 D37 -2.93005 -0.00008 0.00000 -0.00743 -0.00743 -2.93748 D38 -0.93301 -0.00006 0.00000 -0.00785 -0.00785 -0.94086 D39 1.19119 -0.00002 0.00000 -0.00757 -0.00757 1.18362 D40 1.13351 0.00000 0.00000 -0.00003 -0.00002 1.13349 D41 -3.04968 0.00000 0.00000 -0.00025 -0.00025 -3.04993 D42 -0.93935 0.00000 0.00000 -0.00035 -0.00035 -0.93970 D43 -1.26554 -0.00001 0.00000 -0.00089 -0.00089 -1.26643 D44 0.83446 -0.00001 0.00000 -0.00112 -0.00112 0.83334 D45 2.94478 -0.00001 0.00000 -0.00121 -0.00121 2.94357 D46 -0.92871 -0.00004 0.00000 -0.00117 -0.00117 -0.92989 D47 -1.92246 -0.00018 0.00000 -0.03576 -0.03576 -1.95822 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.048942 0.001800 NO RMS Displacement 0.007451 0.001200 NO Predicted change in Energy=-5.593409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.641007 -1.337060 -1.143416 2 1 0 1.176604 -2.311319 -1.002502 3 1 0 1.432249 -0.991746 -2.155410 4 1 0 2.718617 -1.438442 -1.024032 5 6 0 1.089834 -0.357154 -0.123742 6 6 0 -0.465185 -0.254839 -0.249325 7 1 0 -0.704402 -0.272394 -1.315972 8 6 0 -1.031676 0.995388 0.377227 9 1 0 0.095729 1.710986 0.482729 10 1 0 -1.305491 0.857030 1.422161 11 6 0 -1.988479 1.817014 -0.437990 12 1 0 -2.903181 1.248609 -0.632517 13 1 0 -2.261937 2.738816 0.072735 14 1 0 -1.552962 2.075688 -1.403840 15 6 0 1.539929 -0.701548 1.288668 16 1 0 1.096726 -0.042786 2.030870 17 1 0 1.263194 -1.727379 1.522776 18 1 0 2.623316 -0.604412 1.347739 19 8 0 1.581898 0.914955 -0.548165 20 8 0 1.262602 1.883484 0.391519 21 8 0 -0.965784 -1.445874 0.345506 22 8 0 -2.350552 -1.542994 0.020912 23 1 0 -2.758068 -1.415631 0.883421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088442 0.000000 3 H 1.089474 1.770826 0.000000 4 H 1.088933 1.772056 1.770395 0.000000 5 C 1.517809 2.144413 2.155836 2.152357 0.000000 6 C 2.531135 2.737126 2.788628 3.483918 1.563433 7 H 2.581517 2.791713 2.405701 3.627941 2.155894 8 C 3.859521 4.208855 4.053871 4.685270 2.565374 9 H 3.784549 4.421893 4.006347 4.366780 2.373447 10 H 4.480855 4.698747 4.869518 5.238941 3.098651 11 C 4.859936 5.232548 4.747635 5.753103 3.781768 12 H 5.253222 5.427212 5.112176 6.243248 4.333762 13 H 5.772760 6.203512 5.703396 6.592291 4.567056 14 H 4.681464 5.182416 4.345744 5.544344 3.813364 15 C 2.515775 2.823620 3.457960 2.698315 1.521872 16 H 3.470948 3.788663 4.305583 3.729721 2.177436 17 H 2.720969 2.593359 3.754835 2.947537 2.149091 18 H 2.776249 3.245017 3.720312 2.515946 2.139617 19 O 2.330105 3.283219 2.498227 2.656512 1.428469 20 O 3.587634 4.421205 3.844811 3.893450 2.305602 21 O 3.004012 2.675060 3.494477 3.930713 2.372988 22 O 4.163004 3.752137 4.398844 5.176806 3.641894 23 H 4.844182 4.454280 5.193546 5.799395 4.115957 6 7 8 9 10 6 C 0.000000 7 H 1.093284 0.000000 8 C 1.508822 2.140397 0.000000 9 H 2.171403 2.794518 1.339498 0.000000 10 H 2.176288 3.022297 1.089039 1.890817 0.000000 11 C 2.578487 2.604867 1.501706 2.280985 2.201864 12 H 2.889812 2.759563 2.141549 3.232805 2.632043 13 H 3.506281 3.663579 2.155411 2.604442 2.505365 14 H 2.819135 2.498252 2.147321 2.531864 3.087499 15 C 2.566214 3.464873 3.213015 2.924990 3.247060 16 H 2.771971 3.807642 2.888328 2.544494 2.636445 17 H 2.880280 3.747921 3.740611 3.777171 3.645194 18 H 3.494518 4.275430 4.106120 3.535251 4.192479 19 O 2.376609 2.688214 2.773732 1.976134 3.496077 20 O 2.822826 3.381189 2.460209 1.183075 2.951428 21 O 1.422318 2.050825 2.442357 3.333378 2.564753 22 O 2.299343 2.472143 2.882668 4.097066 2.969136 23 H 2.808534 3.218985 3.008267 4.252110 2.750493 11 12 13 14 15 11 C 0.000000 12 H 1.094351 0.000000 13 H 1.088732 1.768980 0.000000 14 H 1.090621 1.761275 1.767105 0.000000 15 C 4.666280 5.218744 5.269609 4.952637 0.000000 16 H 4.367221 4.976001 4.780399 4.827630 1.086858 17 H 5.194296 5.555221 5.871632 5.564094 1.087988 18 H 5.506432 6.156076 6.055452 5.674101 1.089336 19 O 3.684215 4.498263 4.299657 3.450627 2.447203 20 O 3.355895 4.336526 3.640822 3.344796 2.750304 21 O 3.508021 3.459809 4.389311 3.975725 2.778880 22 O 3.410475 2.919831 4.283040 3.970003 4.177449 23 H 3.576086 3.068762 4.261782 4.344324 4.375719 16 17 18 19 20 16 H 0.000000 17 H 1.767406 0.000000 18 H 1.764248 1.772463 0.000000 19 O 2.793579 3.372284 2.643384 0.000000 20 O 2.534857 3.783923 2.992578 1.386724 0.000000 21 O 3.010491 2.536446 3.820232 3.586481 4.006550 22 O 4.263130 3.917749 5.232664 4.672207 4.993293 23 H 4.249797 4.083689 5.461956 5.129948 5.224166 21 22 23 21 O 0.000000 22 O 1.425614 0.000000 23 H 1.871510 0.962400 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.655536 -1.320295 -1.136162 2 1 0 1.191265 -2.295878 -1.004271 3 1 0 1.455889 -0.970494 -2.148454 4 1 0 2.732114 -1.420688 -1.007020 5 6 0 1.093246 -0.346023 -0.117160 6 6 0 -0.460660 -0.245354 -0.257036 7 1 0 -0.689707 -0.258204 -1.325980 8 6 0 -1.034934 1.001074 0.369997 9 1 0 0.090354 1.717788 0.489590 10 1 0 -1.318457 0.857376 1.411616 11 6 0 -1.985169 1.825171 -0.450391 12 1 0 -2.897136 1.256376 -0.656287 13 1 0 -2.264836 2.744150 0.062057 14 1 0 -1.540881 2.089043 -1.410825 15 6 0 1.530415 -0.696451 1.297824 16 1 0 1.079203 -0.041850 2.038880 17 1 0 1.252993 -1.723777 1.524445 18 1 0 2.613047 -0.598035 1.367649 19 8 0 1.587429 0.928789 -0.530876 20 8 0 1.257782 1.892397 0.410292 21 8 0 -0.965117 -1.439913 0.327379 22 8 0 -2.346592 -1.537490 -0.010820 23 1 0 -2.762473 -1.414800 0.848368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5721652 1.1760988 0.8322136 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.2641317651 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.2483356769 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001082 0.000295 -0.000200 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.137743201 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004295 -0.000002873 -0.000000441 2 1 -0.000002408 0.000001436 -0.000000350 3 1 0.000002046 0.000001426 0.000001822 4 1 -0.000001456 -0.000000631 0.000001812 5 6 -0.000015205 0.000008242 -0.000019606 6 6 0.000024341 0.000029452 -0.000011205 7 1 0.000000641 0.000005402 -0.000003843 8 6 0.000034123 0.000003965 -0.000005342 9 1 0.000013031 -0.000006079 0.000003245 10 1 0.000006796 0.000018148 0.000000812 11 6 -0.000003304 -0.000005313 0.000001441 12 1 0.000008983 -0.000006406 0.000008430 13 1 0.000001970 0.000000420 0.000001185 14 1 0.000005074 -0.000000843 0.000002310 15 6 0.000002381 0.000001091 -0.000003246 16 1 -0.000003953 0.000001207 0.000000644 17 1 0.000002311 -0.000001033 0.000000414 18 1 -0.000002207 0.000002101 0.000000983 19 8 0.000017006 -0.000028799 -0.000020176 20 8 -0.000059046 0.000018951 0.000026897 21 8 -0.000173347 -0.000030500 0.000012572 22 8 0.000120351 -0.000007257 0.000027203 23 1 0.000026164 -0.000002108 -0.000025560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173347 RMS 0.000029078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142389 RMS 0.000023310 Search for a saddle point. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20295 0.00128 0.00227 0.00247 0.00280 Eigenvalues --- 0.00540 0.00867 0.01305 0.02373 0.03092 Eigenvalues --- 0.03798 0.04321 0.04393 0.04487 0.04575 Eigenvalues --- 0.04661 0.05566 0.05647 0.05987 0.06798 Eigenvalues --- 0.07464 0.07904 0.09725 0.10677 0.11847 Eigenvalues --- 0.12099 0.12439 0.13286 0.14071 0.14185 Eigenvalues --- 0.14592 0.14717 0.15376 0.15986 0.17498 Eigenvalues --- 0.18184 0.19227 0.22235 0.22575 0.23018 Eigenvalues --- 0.24164 0.25915 0.26754 0.27856 0.29031 Eigenvalues --- 0.30708 0.31462 0.31885 0.32862 0.32950 Eigenvalues --- 0.33178 0.33274 0.33367 0.33424 0.33619 Eigenvalues --- 0.33647 0.33922 0.34236 0.39091 0.48421 Eigenvalues --- 0.48928 0.63163 1.17935 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93431 -0.15915 -0.09891 -0.09061 -0.07880 D29 A18 D34 D35 D44 1 -0.06944 0.06698 0.06333 -0.05717 0.05436 RFO step: Lambda0=1.875765876D-09 Lambda=-3.99917530D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119045 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R2 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R3 2.05779 0.00000 0.00000 0.00000 0.00000 2.05778 R4 2.86824 0.00000 0.00000 -0.00001 -0.00001 2.86823 R5 2.95446 -0.00005 0.00000 -0.00024 -0.00024 2.95423 R6 2.87592 0.00000 0.00000 0.00002 0.00002 2.87594 R7 2.69942 -0.00003 0.00000 0.00002 0.00002 2.69944 R8 2.06601 0.00000 0.00000 -0.00002 -0.00002 2.06599 R9 2.85126 -0.00001 0.00000 -0.00004 -0.00004 2.85122 R10 2.68779 0.00005 0.00000 0.00028 0.00028 2.68807 R11 2.05798 0.00000 0.00000 0.00000 0.00000 2.05799 R12 2.83781 -0.00002 0.00000 -0.00004 -0.00004 2.83778 R13 2.23569 -0.00001 0.00000 -0.00006 -0.00006 2.23563 R14 2.06802 -0.00001 0.00000 -0.00001 -0.00001 2.06802 R15 2.05741 0.00000 0.00000 0.00000 0.00000 2.05740 R16 2.06097 0.00000 0.00000 0.00000 0.00000 2.06098 R17 2.05386 0.00000 0.00000 0.00001 0.00001 2.05388 R18 2.05600 0.00000 0.00000 0.00001 0.00001 2.05601 R19 2.05855 0.00000 0.00000 -0.00001 -0.00001 2.05854 R20 2.62053 0.00004 0.00000 0.00014 0.00014 2.62067 R21 2.69402 -0.00014 0.00000 -0.00058 -0.00058 2.69344 R22 1.81867 -0.00003 0.00000 -0.00006 -0.00006 1.81861 A1 1.89886 0.00000 0.00000 0.00002 0.00002 1.89888 A2 1.90149 0.00000 0.00000 0.00001 0.00001 1.90150 A3 1.91343 0.00000 0.00000 -0.00005 -0.00005 1.91338 A4 1.89755 0.00000 0.00000 0.00001 0.00001 1.89756 A5 1.92817 0.00000 0.00000 -0.00004 -0.00004 1.92813 A6 1.92390 0.00000 0.00000 0.00005 0.00005 1.92396 A7 1.92780 0.00002 0.00000 -0.00003 -0.00003 1.92777 A8 1.94979 -0.00001 0.00000 0.00002 0.00002 1.94981 A9 1.82373 0.00002 0.00000 0.00003 0.00003 1.82376 A10 1.96440 0.00000 0.00000 -0.00001 -0.00001 1.96439 A11 1.83431 -0.00003 0.00000 0.00005 0.00005 1.83436 A12 1.95562 0.00000 0.00000 -0.00005 -0.00005 1.95557 A13 1.87019 0.00001 0.00000 0.00004 0.00004 1.87023 A14 1.97611 -0.00008 0.00000 -0.00005 -0.00005 1.97606 A15 1.83555 0.00003 0.00000 0.00015 0.00015 1.83570 A16 1.91378 0.00002 0.00000 0.00005 0.00005 1.91383 A17 1.89396 -0.00001 0.00000 -0.00015 -0.00015 1.89381 A18 1.96932 0.00003 0.00000 -0.00005 -0.00005 1.96927 A19 1.96879 0.00002 0.00000 0.00014 0.00014 1.96893 A20 2.05686 -0.00001 0.00000 -0.00004 -0.00004 2.05681 A21 2.01550 -0.00001 0.00000 -0.00005 -0.00005 2.01545 A22 1.92290 -0.00002 0.00000 -0.00009 -0.00009 1.92280 A23 1.94832 0.00000 0.00000 0.00003 0.00003 1.94834 A24 1.93488 0.00000 0.00000 -0.00002 -0.00002 1.93486 A25 1.88937 0.00001 0.00000 0.00004 0.00004 1.88941 A26 1.87501 0.00001 0.00000 0.00001 0.00001 1.87502 A27 1.89117 0.00000 0.00000 0.00003 0.00003 1.89120 A28 1.95628 0.00000 0.00000 0.00004 0.00004 1.95631 A29 1.91542 0.00000 0.00000 0.00001 0.00001 1.91542 A30 1.90105 0.00000 0.00000 -0.00002 -0.00002 1.90103 A31 1.89740 0.00000 0.00000 -0.00001 -0.00001 1.89739 A32 1.89070 0.00000 0.00000 -0.00002 -0.00002 1.89069 A33 1.90220 0.00000 0.00000 0.00001 0.00001 1.90221 A34 1.91913 -0.00008 0.00000 -0.00004 -0.00004 1.91909 A35 1.74925 -0.00001 0.00000 0.00003 0.00003 1.74928 A36 1.87937 0.00001 0.00000 0.00006 0.00006 1.87943 A37 1.77035 -0.00002 0.00000 0.00008 0.00008 1.77043 D1 -1.00539 -0.00001 0.00000 0.00108 0.00108 -1.00430 D2 1.19540 0.00000 0.00000 0.00106 0.00106 1.19646 D3 -2.96981 0.00001 0.00000 0.00102 0.00102 -2.96879 D4 1.08712 -0.00001 0.00000 0.00105 0.00105 1.08816 D5 -2.99529 0.00000 0.00000 0.00102 0.00102 -2.99426 D6 -0.87731 0.00001 0.00000 0.00099 0.00099 -0.87632 D7 -3.09848 -0.00001 0.00000 0.00107 0.00107 -3.09741 D8 -0.89769 0.00000 0.00000 0.00104 0.00104 -0.89665 D9 1.22029 0.00001 0.00000 0.00101 0.00101 1.22129 D10 -0.69183 -0.00001 0.00000 -0.00017 -0.00017 -0.69200 D11 -2.80413 0.00001 0.00000 -0.00023 -0.00023 -2.80437 D12 1.32128 0.00000 0.00000 -0.00025 -0.00025 1.32103 D13 -2.88440 -0.00001 0.00000 -0.00016 -0.00016 -2.88456 D14 1.28648 0.00001 0.00000 -0.00023 -0.00023 1.28626 D15 -0.87129 0.00000 0.00000 -0.00024 -0.00024 -0.87153 D16 1.26579 0.00001 0.00000 -0.00012 -0.00012 1.26567 D17 -0.84650 0.00002 0.00000 -0.00019 -0.00019 -0.84669 D18 -3.00428 0.00001 0.00000 -0.00020 -0.00020 -3.00448 D19 -3.07661 0.00000 0.00000 0.00111 0.00111 -3.07551 D20 -0.96654 0.00000 0.00000 0.00112 0.00112 -0.96542 D21 1.11462 0.00000 0.00000 0.00112 0.00112 1.11574 D22 -0.89603 0.00002 0.00000 0.00107 0.00107 -0.89496 D23 1.21404 0.00002 0.00000 0.00108 0.00108 1.21513 D24 -2.98798 0.00002 0.00000 0.00108 0.00108 -2.98689 D25 1.16687 -0.00002 0.00000 0.00110 0.00110 1.16797 D26 -3.00624 -0.00002 0.00000 0.00111 0.00111 -3.00513 D27 -0.92508 -0.00002 0.00000 0.00111 0.00111 -0.92397 D28 -3.02967 -0.00002 0.00000 -0.00023 -0.00023 -3.02990 D29 1.22312 -0.00003 0.00000 -0.00023 -0.00023 1.22289 D30 -0.91554 -0.00002 0.00000 -0.00022 -0.00022 -0.91577 D31 -1.58481 0.00000 0.00000 0.00095 0.00095 -1.58386 D32 2.27964 0.00000 0.00000 0.00091 0.00091 2.28055 D33 2.61088 0.00002 0.00000 0.00089 0.00089 2.61177 D34 0.19214 0.00002 0.00000 0.00086 0.00086 0.19300 D35 0.49764 0.00000 0.00000 0.00108 0.00108 0.49871 D36 -1.92111 0.00000 0.00000 0.00104 0.00104 -1.92006 D37 -2.93748 0.00000 0.00000 0.00274 0.00274 -2.93474 D38 -0.94086 0.00002 0.00000 0.00279 0.00279 -0.93807 D39 1.18362 0.00005 0.00000 0.00272 0.00272 1.18634 D40 1.13349 0.00000 0.00000 -0.00052 -0.00052 1.13297 D41 -3.04993 0.00000 0.00000 -0.00051 -0.00051 -3.05043 D42 -0.93970 0.00001 0.00000 -0.00046 -0.00046 -0.94015 D43 -1.26643 0.00000 0.00000 -0.00063 -0.00063 -1.26706 D44 0.83334 0.00000 0.00000 -0.00062 -0.00062 0.83272 D45 2.94357 0.00000 0.00000 -0.00057 -0.00057 2.94300 D46 -0.92989 0.00002 0.00000 0.00005 0.00005 -0.92983 D47 -1.95822 0.00000 0.00000 0.00044 0.00044 -1.95778 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006341 0.001800 NO RMS Displacement 0.001190 0.001200 YES Predicted change in Energy=-1.990209D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640598 -1.337560 -1.143108 2 1 0 1.175173 -2.311360 -1.002391 3 1 0 1.432601 -0.992010 -2.155178 4 1 0 2.718056 -1.439999 -1.023265 5 6 0 1.089873 -0.357148 -0.123686 6 6 0 -0.465026 -0.254568 -0.248993 7 1 0 -0.704482 -0.272301 -1.315572 8 6 0 -1.031098 0.995858 0.377487 9 1 0 0.096129 1.711410 0.482027 10 1 0 -1.303902 0.858117 1.422767 11 6 0 -1.988791 1.816889 -0.437250 12 1 0 -2.903323 1.247961 -0.631020 13 1 0 -2.262339 2.738676 0.073451 14 1 0 -1.554030 2.075515 -1.403454 15 6 0 1.540162 -0.701110 1.288778 16 1 0 1.096413 -0.042671 2.030950 17 1 0 1.264233 -1.727154 1.522930 18 1 0 2.623465 -0.603102 1.347891 19 8 0 1.582185 0.914707 -0.548623 20 8 0 1.262994 1.883693 0.390732 21 8 0 -0.965997 -1.445492 0.346105 22 8 0 -2.349676 -1.544156 0.018706 23 1 0 -2.759231 -1.415801 0.880065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088442 0.000000 3 H 1.089474 1.770839 0.000000 4 H 1.088932 1.772059 1.770400 0.000000 5 C 1.517804 2.144375 2.155800 2.152391 0.000000 6 C 2.531001 2.736467 2.788970 3.483784 1.563309 7 H 2.581458 2.790868 2.406252 3.628048 2.155806 8 C 3.859405 4.208252 4.054112 4.685260 2.565213 9 H 3.784530 4.421596 4.006181 4.367125 2.373467 10 H 4.480490 4.698169 4.869611 5.238373 3.098152 11 C 4.860170 5.231872 4.748380 5.753706 3.781921 12 H 5.253034 5.425938 5.112804 6.243307 4.333517 13 H 5.773096 6.202966 5.704156 6.593060 4.567309 14 H 4.682149 5.182092 4.346812 5.545638 3.813906 15 C 2.515795 2.824106 3.457893 2.697949 1.521882 16 H 3.470954 3.788709 4.305571 3.729675 2.177475 17 H 2.720513 2.593545 3.754632 2.946042 2.149107 18 H 2.776784 3.246463 3.720336 2.516291 2.139612 19 O 2.330136 3.283150 2.497792 2.657090 1.428481 20 O 3.587719 4.421196 3.844489 3.894037 2.305638 21 O 3.003955 2.674468 3.495045 3.930325 2.373141 22 O 4.161104 3.749107 4.397302 5.174791 3.641396 23 H 4.843330 4.452550 5.192664 5.798614 4.116292 6 7 8 9 10 6 C 0.000000 7 H 1.093272 0.000000 8 C 1.508800 2.140409 0.000000 9 H 2.171256 2.794181 1.339248 0.000000 10 H 2.176365 3.022524 1.089039 1.890287 0.000000 11 C 2.578417 2.604920 1.501687 2.281027 2.201813 12 H 2.889434 2.759476 2.141463 3.232703 2.632141 13 H 3.506254 3.663643 2.155413 2.604723 2.505146 14 H 2.819220 2.498339 2.147293 2.531924 3.087418 15 C 2.566109 3.464815 3.212714 2.925120 3.246204 16 H 2.771486 3.807252 2.887696 2.544903 2.634923 17 H 2.880721 3.748270 3.741040 3.777786 3.645405 18 H 3.494323 4.275359 4.105386 3.534701 4.191060 19 O 2.376564 2.688131 2.773719 1.976193 3.495580 20 O 2.822669 3.380939 2.459936 1.183043 2.950569 21 O 1.422467 2.050838 2.442419 3.333558 2.565150 22 O 2.299263 2.470744 2.884275 4.098212 2.972532 23 H 2.808311 3.217205 3.009173 4.253346 2.753762 11 12 13 14 15 11 C 0.000000 12 H 1.094347 0.000000 13 H 1.088731 1.769003 0.000000 14 H 1.090621 1.761275 1.767126 0.000000 15 C 4.666154 5.218147 5.269550 4.952957 0.000000 16 H 4.366745 4.974908 4.780054 4.827701 1.086865 17 H 5.194681 5.555118 5.872081 5.564767 1.087993 18 H 5.505996 6.155315 6.054978 5.674184 1.089333 19 O 3.684861 4.498625 4.300489 3.451675 2.447177 20 O 3.356206 4.336626 3.641378 3.345374 2.750367 21 O 3.507546 3.458713 4.388861 3.975454 2.779131 22 O 3.410976 2.919690 4.284072 3.969586 4.177876 23 H 3.574798 3.065904 4.261127 4.342379 4.377511 16 17 18 19 20 16 H 0.000000 17 H 1.767408 0.000000 18 H 1.764239 1.772468 0.000000 19 O 2.794056 3.372218 2.642872 0.000000 20 O 2.535536 3.784190 2.991853 1.386797 0.000000 21 O 3.010008 2.537356 3.820659 3.586685 4.006727 22 O 4.263698 3.918740 5.233016 4.671981 4.993991 23 H 4.251590 4.086377 5.463768 5.130332 5.225361 21 22 23 21 O 0.000000 22 O 1.425305 0.000000 23 H 1.871278 0.962367 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.654314 -1.321727 -1.135590 2 1 0 1.188727 -2.296649 -1.003445 3 1 0 1.455328 -0.971997 -2.148036 4 1 0 2.730730 -1.423486 -1.006185 5 6 0 1.093011 -0.346385 -0.117074 6 6 0 -0.460774 -0.244993 -0.256379 7 1 0 -0.690292 -0.258339 -1.325205 8 6 0 -1.034086 1.002056 0.370248 9 1 0 0.091295 1.718401 0.488374 10 1 0 -1.316428 0.859453 1.412339 11 6 0 -1.985116 1.825566 -0.449774 12 1 0 -2.897151 1.256470 -0.654510 13 1 0 -2.264461 2.744811 0.062370 14 1 0 -1.541698 2.088890 -1.410761 15 6 0 1.530557 -0.696004 1.298004 16 1 0 1.079173 -0.041304 2.038878 17 1 0 1.253650 -1.723366 1.525114 18 1 0 2.613150 -0.597047 1.367609 19 8 0 1.587780 0.927859 -0.531878 20 8 0 1.258757 1.892382 0.408678 21 8 0 -0.965876 -1.439059 0.328849 22 8 0 -2.346340 -1.537836 -0.011823 23 1 0 -2.764026 -1.413696 0.846243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5720411 1.1761878 0.8321748 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.2650820818 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.2492858843 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000183 -0.000087 0.000148 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.137743346 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000863 -0.000000778 0.000000701 2 1 0.000001503 0.000000513 0.000000304 3 1 -0.000000376 -0.000000101 0.000000619 4 1 -0.000000263 0.000001032 -0.000000199 5 6 0.000005104 0.000000715 0.000000491 6 6 -0.000006965 -0.000008071 0.000004892 7 1 0.000001817 0.000002773 -0.000000077 8 6 -0.000006665 0.000000415 0.000001542 9 1 0.000003348 0.000003595 0.000001793 10 1 -0.000003434 -0.000006746 -0.000002507 11 6 -0.000002633 -0.000000671 -0.000000660 12 1 -0.000000207 0.000001545 0.000000491 13 1 0.000000946 0.000000308 -0.000001003 14 1 -0.000000914 -0.000000824 -0.000000075 15 6 -0.000000694 0.000000562 0.000001651 16 1 0.000000922 0.000000558 -0.000000867 17 1 -0.000002161 0.000000844 0.000000753 18 1 -0.000000277 -0.000002729 -0.000000268 19 8 -0.000003600 0.000004818 0.000005062 20 8 0.000007529 -0.000003899 -0.000005675 21 8 0.000034107 0.000005308 -0.000004282 22 8 -0.000024602 -0.000001773 -0.000002955 23 1 -0.000003348 0.000002607 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034107 RMS 0.000005853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027344 RMS 0.000005694 Search for a saddle point. Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20302 0.00170 0.00203 0.00243 0.00270 Eigenvalues --- 0.00559 0.00907 0.01309 0.02381 0.03090 Eigenvalues --- 0.03796 0.04321 0.04393 0.04487 0.04575 Eigenvalues --- 0.04661 0.05566 0.05647 0.05988 0.06798 Eigenvalues --- 0.07463 0.07904 0.09727 0.10678 0.11846 Eigenvalues --- 0.12099 0.12439 0.13286 0.14071 0.14185 Eigenvalues --- 0.14593 0.14718 0.15376 0.15986 0.17513 Eigenvalues --- 0.18184 0.19230 0.22232 0.22577 0.23016 Eigenvalues --- 0.24167 0.25920 0.26770 0.27859 0.29029 Eigenvalues --- 0.30711 0.31466 0.31885 0.32864 0.32952 Eigenvalues --- 0.33178 0.33274 0.33366 0.33424 0.33619 Eigenvalues --- 0.33647 0.33922 0.34237 0.39116 0.48439 Eigenvalues --- 0.48921 0.63169 1.18030 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93422 -0.15870 -0.09901 -0.09055 -0.07882 D29 A18 D34 D35 D44 1 -0.06907 0.06718 0.06234 -0.05870 0.05525 RFO step: Lambda0=9.126573802D-10 Lambda=-3.24442471D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044842 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05686 0.00000 0.00000 -0.00001 -0.00001 2.05685 R2 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R3 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R4 2.86823 0.00000 0.00000 0.00000 0.00000 2.86823 R5 2.95423 0.00001 0.00000 0.00003 0.00003 2.95425 R6 2.87594 0.00000 0.00000 -0.00001 -0.00001 2.87593 R7 2.69944 0.00001 0.00000 0.00000 0.00000 2.69944 R8 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R9 2.85122 0.00000 0.00000 0.00000 0.00000 2.85122 R10 2.68807 -0.00001 0.00000 -0.00004 -0.00004 2.68803 R11 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R12 2.83778 0.00000 0.00000 0.00001 0.00001 2.83778 R13 2.23563 0.00000 0.00000 0.00003 0.00003 2.23565 R14 2.06802 0.00000 0.00000 0.00000 0.00000 2.06801 R15 2.05740 0.00000 0.00000 0.00000 0.00000 2.05741 R16 2.06098 0.00000 0.00000 -0.00001 -0.00001 2.06097 R17 2.05388 0.00000 0.00000 0.00000 0.00000 2.05387 R18 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R19 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R20 2.62067 -0.00001 0.00000 -0.00004 -0.00004 2.62063 R21 2.69344 0.00003 0.00000 0.00009 0.00009 2.69353 R22 1.81861 0.00000 0.00000 0.00001 0.00001 1.81862 A1 1.89888 0.00000 0.00000 -0.00001 -0.00001 1.89887 A2 1.90150 0.00000 0.00000 0.00000 0.00000 1.90150 A3 1.91338 0.00000 0.00000 0.00001 0.00001 1.91339 A4 1.89756 0.00000 0.00000 0.00000 0.00000 1.89756 A5 1.92813 0.00000 0.00000 0.00001 0.00001 1.92814 A6 1.92396 0.00000 0.00000 -0.00002 -0.00002 1.92394 A7 1.92777 -0.00001 0.00000 0.00000 0.00000 1.92777 A8 1.94981 0.00000 0.00000 0.00000 0.00000 1.94981 A9 1.82376 0.00000 0.00000 0.00001 0.00001 1.82376 A10 1.96439 0.00000 0.00000 0.00000 0.00000 1.96439 A11 1.83436 0.00001 0.00000 -0.00003 -0.00003 1.83433 A12 1.95557 0.00000 0.00000 0.00003 0.00003 1.95559 A13 1.87023 -0.00001 0.00000 -0.00002 -0.00002 1.87021 A14 1.97606 0.00002 0.00000 -0.00003 -0.00003 1.97603 A15 1.83570 -0.00001 0.00000 -0.00002 -0.00002 1.83569 A16 1.91383 0.00000 0.00000 -0.00001 -0.00001 1.91382 A17 1.89381 0.00000 0.00000 0.00006 0.00006 1.89387 A18 1.96927 -0.00001 0.00000 0.00002 0.00002 1.96929 A19 1.96893 0.00000 0.00000 -0.00006 -0.00006 1.96887 A20 2.05681 0.00000 0.00000 0.00004 0.00004 2.05685 A21 2.01545 0.00000 0.00000 -0.00002 -0.00002 2.01543 A22 1.92280 0.00000 0.00000 0.00002 0.00002 1.92283 A23 1.94834 0.00000 0.00000 -0.00001 -0.00001 1.94834 A24 1.93486 0.00000 0.00000 0.00001 0.00001 1.93487 A25 1.88941 0.00000 0.00000 -0.00001 -0.00001 1.88939 A26 1.87502 0.00000 0.00000 0.00000 0.00000 1.87502 A27 1.89120 0.00000 0.00000 -0.00001 -0.00001 1.89120 A28 1.95631 0.00000 0.00000 -0.00003 -0.00003 1.95629 A29 1.91542 0.00000 0.00000 0.00000 0.00000 1.91542 A30 1.90103 0.00000 0.00000 0.00003 0.00003 1.90106 A31 1.89739 0.00000 0.00000 0.00001 0.00001 1.89739 A32 1.89069 0.00000 0.00000 0.00001 0.00001 1.89069 A33 1.90221 0.00000 0.00000 -0.00001 -0.00001 1.90220 A34 1.91909 0.00002 0.00000 0.00004 0.00004 1.91912 A35 1.74928 0.00001 0.00000 0.00004 0.00004 1.74932 A36 1.87943 0.00000 0.00000 0.00004 0.00004 1.87946 A37 1.77043 0.00000 0.00000 0.00002 0.00002 1.77045 D1 -1.00430 0.00000 0.00000 -0.00036 -0.00036 -1.00466 D2 1.19646 0.00000 0.00000 -0.00036 -0.00036 1.19610 D3 -2.96879 0.00000 0.00000 -0.00032 -0.00032 -2.96911 D4 1.08816 0.00000 0.00000 -0.00035 -0.00035 1.08781 D5 -2.99426 0.00000 0.00000 -0.00035 -0.00035 -2.99461 D6 -0.87632 0.00000 0.00000 -0.00032 -0.00032 -0.87663 D7 -3.09741 0.00000 0.00000 -0.00035 -0.00035 -3.09777 D8 -0.89665 0.00000 0.00000 -0.00036 -0.00036 -0.89701 D9 1.22129 0.00000 0.00000 -0.00032 -0.00032 1.22097 D10 -0.69200 0.00000 0.00000 -0.00036 -0.00036 -0.69236 D11 -2.80437 0.00000 0.00000 -0.00031 -0.00031 -2.80468 D12 1.32103 0.00000 0.00000 -0.00031 -0.00031 1.32072 D13 -2.88456 0.00000 0.00000 -0.00036 -0.00036 -2.88492 D14 1.28626 0.00000 0.00000 -0.00031 -0.00031 1.28595 D15 -0.87153 0.00000 0.00000 -0.00031 -0.00031 -0.87183 D16 1.26567 0.00000 0.00000 -0.00037 -0.00037 1.26531 D17 -0.84669 -0.00001 0.00000 -0.00032 -0.00032 -0.84702 D18 -3.00448 0.00000 0.00000 -0.00032 -0.00032 -3.00480 D19 -3.07551 0.00000 0.00000 -0.00069 -0.00069 -3.07620 D20 -0.96542 0.00000 0.00000 -0.00070 -0.00070 -0.96612 D21 1.11574 0.00000 0.00000 -0.00070 -0.00070 1.11504 D22 -0.89496 -0.00001 0.00000 -0.00069 -0.00069 -0.89565 D23 1.21513 -0.00001 0.00000 -0.00070 -0.00070 1.21443 D24 -2.98689 -0.00001 0.00000 -0.00070 -0.00070 -2.98759 D25 1.16797 0.00000 0.00000 -0.00071 -0.00071 1.16725 D26 -3.00513 0.00000 0.00000 -0.00072 -0.00072 -3.00586 D27 -0.92397 0.00000 0.00000 -0.00072 -0.00072 -0.92469 D28 -3.02990 0.00001 0.00000 -0.00001 -0.00001 -3.02991 D29 1.22289 0.00001 0.00000 0.00000 0.00000 1.22289 D30 -0.91577 0.00001 0.00000 0.00001 0.00001 -0.91576 D31 -1.58386 0.00000 0.00000 0.00035 0.00035 -1.58351 D32 2.28055 0.00000 0.00000 0.00041 0.00041 2.28096 D33 2.61177 0.00000 0.00000 0.00040 0.00040 2.61218 D34 0.19300 0.00000 0.00000 0.00046 0.00046 0.19345 D35 0.49871 0.00000 0.00000 0.00032 0.00032 0.49904 D36 -1.92006 0.00000 0.00000 0.00038 0.00038 -1.91968 D37 -2.93474 0.00000 0.00000 -0.00039 -0.00039 -2.93514 D38 -0.93807 0.00000 0.00000 -0.00040 -0.00040 -0.93847 D39 1.18634 -0.00001 0.00000 -0.00036 -0.00036 1.18598 D40 1.13297 0.00000 0.00000 0.00053 0.00053 1.13350 D41 -3.05043 0.00000 0.00000 0.00053 0.00053 -3.04991 D42 -0.94015 0.00000 0.00000 0.00052 0.00052 -0.93963 D43 -1.26706 0.00000 0.00000 0.00060 0.00060 -1.26646 D44 0.83272 0.00000 0.00000 0.00060 0.00060 0.83332 D45 2.94300 0.00000 0.00000 0.00059 0.00059 2.94359 D46 -0.92983 0.00000 0.00000 0.00015 0.00015 -0.92968 D47 -1.95778 0.00000 0.00000 0.00076 0.00076 -1.95702 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001674 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-1.576579D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5178 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5633 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5219 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4285 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5088 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4225 -DE/DX = 0.0 ! ! R11 R(8,10) 1.089 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5017 -DE/DX = 0.0 ! ! R13 R(9,20) 1.183 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0943 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0906 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R18 R(15,17) 1.088 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3868 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4253 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9624 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7976 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.948 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.6285 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.722 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4737 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.2347 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4531 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.716 -DE/DX = 0.0 ! ! A9 A(1,5,19) 104.4935 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.5511 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.1009 -DE/DX = 0.0 ! ! A12 A(15,5,19) 112.0457 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1565 -DE/DX = 0.0 ! ! A14 A(5,6,8) 113.2199 -DE/DX = 0.0 ! ! A15 A(5,6,21) 105.1781 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.6544 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.5072 -DE/DX = 0.0 ! ! A18 A(8,6,21) 112.8309 -DE/DX = 0.0 ! ! A19 A(6,8,10) 112.8112 -DE/DX = 0.0 ! ! A20 A(6,8,11) 117.8467 -DE/DX = 0.0 ! ! A21 A(10,8,11) 115.4767 -DE/DX = 0.0 ! ! A22 A(8,11,12) 110.1685 -DE/DX = 0.0 ! ! A23 A(8,11,13) 111.6319 -DE/DX = 0.0 ! ! A24 A(8,11,14) 110.8596 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.2551 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.4307 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.3579 -DE/DX = 0.0 ! ! A28 A(5,15,16) 112.0885 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.7457 -DE/DX = 0.0 ! ! A30 A(5,15,18) 108.9213 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.7122 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.3283 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.9885 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.9555 -DE/DX = 0.0 ! ! A35 A(9,20,19) 100.2262 -DE/DX = 0.0 ! ! A36 A(6,21,22) 107.6834 -DE/DX = 0.0 ! ! A37 A(21,22,23) 101.4383 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -57.5424 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 68.5519 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -170.099 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 62.3471 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -171.5586 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -50.2094 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -177.4686 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -51.3743 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 69.9749 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -39.6489 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -160.6785 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 75.6895 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -165.2733 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 73.6971 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -49.9348 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 72.5176 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -48.512 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) -172.144 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -176.2135 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -55.3145 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 63.9274 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -51.2774 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 69.6217 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -171.1365 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 66.9195 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -172.1815 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -52.9396 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -173.6005 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 70.0664 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -52.4696 -DE/DX = 0.0 ! ! D31 D(5,6,8,10) -90.7484 -DE/DX = 0.0 ! ! D32 D(5,6,8,11) 130.6659 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 149.6435 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) 11.0578 -DE/DX = 0.0 ! ! D35 D(21,6,8,10) 28.5742 -DE/DX = 0.0 ! ! D36 D(21,6,8,11) -110.0114 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) -168.1483 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) -53.7473 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) 67.9723 -DE/DX = 0.0 ! ! D40 D(6,8,11,12) 64.9144 -DE/DX = 0.0 ! ! D41 D(6,8,11,13) -174.777 -DE/DX = 0.0 ! ! D42 D(6,8,11,14) -53.8668 -DE/DX = 0.0 ! ! D43 D(10,8,11,12) -72.5971 -DE/DX = 0.0 ! ! D44 D(10,8,11,13) 47.7115 -DE/DX = 0.0 ! ! D45 D(10,8,11,14) 168.6217 -DE/DX = 0.0 ! ! D46 D(5,19,20,9) -53.2756 -DE/DX = 0.0 ! ! D47 D(6,21,22,23) -112.1725 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640598 -1.337560 -1.143108 2 1 0 1.175173 -2.311360 -1.002391 3 1 0 1.432601 -0.992010 -2.155178 4 1 0 2.718056 -1.439999 -1.023265 5 6 0 1.089873 -0.357148 -0.123686 6 6 0 -0.465026 -0.254568 -0.248993 7 1 0 -0.704482 -0.272301 -1.315572 8 6 0 -1.031098 0.995858 0.377487 9 1 0 0.096129 1.711410 0.482027 10 1 0 -1.303902 0.858117 1.422767 11 6 0 -1.988791 1.816889 -0.437250 12 1 0 -2.903323 1.247961 -0.631020 13 1 0 -2.262339 2.738676 0.073451 14 1 0 -1.554030 2.075515 -1.403454 15 6 0 1.540162 -0.701110 1.288778 16 1 0 1.096413 -0.042671 2.030950 17 1 0 1.264233 -1.727154 1.522930 18 1 0 2.623465 -0.603102 1.347891 19 8 0 1.582185 0.914707 -0.548623 20 8 0 1.262994 1.883693 0.390732 21 8 0 -0.965997 -1.445492 0.346105 22 8 0 -2.349676 -1.544156 0.018706 23 1 0 -2.759231 -1.415801 0.880065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088442 0.000000 3 H 1.089474 1.770839 0.000000 4 H 1.088932 1.772059 1.770400 0.000000 5 C 1.517804 2.144375 2.155800 2.152391 0.000000 6 C 2.531001 2.736467 2.788970 3.483784 1.563309 7 H 2.581458 2.790868 2.406252 3.628048 2.155806 8 C 3.859405 4.208252 4.054112 4.685260 2.565213 9 H 3.784530 4.421596 4.006181 4.367125 2.373467 10 H 4.480490 4.698169 4.869611 5.238373 3.098152 11 C 4.860170 5.231872 4.748380 5.753706 3.781921 12 H 5.253034 5.425938 5.112804 6.243307 4.333517 13 H 5.773096 6.202966 5.704156 6.593060 4.567309 14 H 4.682149 5.182092 4.346812 5.545638 3.813906 15 C 2.515795 2.824106 3.457893 2.697949 1.521882 16 H 3.470954 3.788709 4.305571 3.729675 2.177475 17 H 2.720513 2.593545 3.754632 2.946042 2.149107 18 H 2.776784 3.246463 3.720336 2.516291 2.139612 19 O 2.330136 3.283150 2.497792 2.657090 1.428481 20 O 3.587719 4.421196 3.844489 3.894037 2.305638 21 O 3.003955 2.674468 3.495045 3.930325 2.373141 22 O 4.161104 3.749107 4.397302 5.174791 3.641396 23 H 4.843330 4.452550 5.192664 5.798614 4.116292 6 7 8 9 10 6 C 0.000000 7 H 1.093272 0.000000 8 C 1.508800 2.140409 0.000000 9 H 2.171256 2.794181 1.339248 0.000000 10 H 2.176365 3.022524 1.089039 1.890287 0.000000 11 C 2.578417 2.604920 1.501687 2.281027 2.201813 12 H 2.889434 2.759476 2.141463 3.232703 2.632141 13 H 3.506254 3.663643 2.155413 2.604723 2.505146 14 H 2.819220 2.498339 2.147293 2.531924 3.087418 15 C 2.566109 3.464815 3.212714 2.925120 3.246204 16 H 2.771486 3.807252 2.887696 2.544903 2.634923 17 H 2.880721 3.748270 3.741040 3.777786 3.645405 18 H 3.494323 4.275359 4.105386 3.534701 4.191060 19 O 2.376564 2.688131 2.773719 1.976193 3.495580 20 O 2.822669 3.380939 2.459936 1.183043 2.950569 21 O 1.422467 2.050838 2.442419 3.333558 2.565150 22 O 2.299263 2.470744 2.884275 4.098212 2.972532 23 H 2.808311 3.217205 3.009173 4.253346 2.753762 11 12 13 14 15 11 C 0.000000 12 H 1.094347 0.000000 13 H 1.088731 1.769003 0.000000 14 H 1.090621 1.761275 1.767126 0.000000 15 C 4.666154 5.218147 5.269550 4.952957 0.000000 16 H 4.366745 4.974908 4.780054 4.827701 1.086865 17 H 5.194681 5.555118 5.872081 5.564767 1.087993 18 H 5.505996 6.155315 6.054978 5.674184 1.089333 19 O 3.684861 4.498625 4.300489 3.451675 2.447177 20 O 3.356206 4.336626 3.641378 3.345374 2.750367 21 O 3.507546 3.458713 4.388861 3.975454 2.779131 22 O 3.410976 2.919690 4.284072 3.969586 4.177876 23 H 3.574798 3.065904 4.261127 4.342379 4.377511 16 17 18 19 20 16 H 0.000000 17 H 1.767408 0.000000 18 H 1.764239 1.772468 0.000000 19 O 2.794056 3.372218 2.642872 0.000000 20 O 2.535536 3.784190 2.991853 1.386797 0.000000 21 O 3.010008 2.537356 3.820659 3.586685 4.006727 22 O 4.263698 3.918740 5.233016 4.671981 4.993991 23 H 4.251590 4.086377 5.463768 5.130332 5.225361 21 22 23 21 O 0.000000 22 O 1.425305 0.000000 23 H 1.871278 0.962367 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.654314 -1.321727 -1.135590 2 1 0 1.188727 -2.296649 -1.003445 3 1 0 1.455328 -0.971997 -2.148036 4 1 0 2.730730 -1.423486 -1.006185 5 6 0 1.093011 -0.346385 -0.117074 6 6 0 -0.460774 -0.244993 -0.256379 7 1 0 -0.690292 -0.258339 -1.325205 8 6 0 -1.034086 1.002056 0.370248 9 1 0 0.091295 1.718401 0.488374 10 1 0 -1.316428 0.859453 1.412339 11 6 0 -1.985116 1.825566 -0.449774 12 1 0 -2.897151 1.256470 -0.654510 13 1 0 -2.264461 2.744811 0.062370 14 1 0 -1.541698 2.088890 -1.410761 15 6 0 1.530557 -0.696004 1.298004 16 1 0 1.079173 -0.041304 2.038878 17 1 0 1.253650 -1.723366 1.525114 18 1 0 2.613150 -0.597047 1.367609 19 8 0 1.587780 0.927859 -0.531878 20 8 0 1.258757 1.892382 0.408678 21 8 0 -0.965876 -1.439059 0.328849 22 8 0 -2.346340 -1.537836 -0.011823 23 1 0 -2.764026 -1.413696 0.846243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5720411 1.1761878 0.8321748 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32794 -19.32309 -19.32134 -19.30963 -10.36383 Alpha occ. eigenvalues -- -10.35507 -10.31613 -10.29148 -10.28259 -10.27839 Alpha occ. eigenvalues -- -1.25285 -1.24799 -1.03917 -0.99883 -0.90918 Alpha occ. eigenvalues -- -0.86810 -0.80059 -0.79269 -0.70998 -0.68544 Alpha occ. eigenvalues -- -0.65173 -0.60372 -0.59177 -0.57806 -0.56530 Alpha occ. eigenvalues -- -0.54548 -0.53304 -0.51893 -0.51028 -0.49258 Alpha occ. eigenvalues -- -0.48099 -0.47640 -0.46876 -0.46023 -0.44631 Alpha occ. eigenvalues -- -0.42860 -0.41375 -0.40562 -0.37208 -0.35156 Alpha occ. eigenvalues -- -0.30802 Alpha virt. eigenvalues -- 0.02514 0.03520 0.03659 0.04039 0.05083 Alpha virt. eigenvalues -- 0.05336 0.05585 0.06094 0.06288 0.07604 Alpha virt. eigenvalues -- 0.07703 0.08067 0.08418 0.09072 0.10246 Alpha virt. eigenvalues -- 0.10861 0.10998 0.11320 0.11848 0.12387 Alpha virt. eigenvalues -- 0.12961 0.13279 0.13434 0.13738 0.13833 Alpha virt. eigenvalues -- 0.14479 0.14993 0.15144 0.15469 0.15721 Alpha virt. eigenvalues -- 0.16668 0.16717 0.17076 0.17768 0.18078 Alpha virt. eigenvalues -- 0.18539 0.19302 0.20068 0.20582 0.21325 Alpha virt. eigenvalues -- 0.21735 0.22212 0.22685 0.22923 0.23212 Alpha virt. eigenvalues -- 0.23620 0.24498 0.25123 0.25168 0.25549 Alpha virt. eigenvalues -- 0.25653 0.26224 0.27017 0.27195 0.27561 Alpha virt. eigenvalues -- 0.28003 0.28486 0.29138 0.29571 0.30160 Alpha virt. eigenvalues -- 0.30331 0.31190 0.31596 0.31903 0.32664 Alpha virt. eigenvalues -- 0.32852 0.33036 0.33509 0.34350 0.34944 Alpha virt. eigenvalues -- 0.35120 0.35602 0.36044 0.36535 0.37190 Alpha virt. eigenvalues -- 0.37320 0.37784 0.38318 0.38510 0.38982 Alpha virt. eigenvalues -- 0.39592 0.39889 0.40096 0.40661 0.40894 Alpha virt. eigenvalues -- 0.41549 0.41950 0.42356 0.42431 0.42772 Alpha virt. eigenvalues -- 0.43278 0.43638 0.44695 0.45105 0.45270 Alpha virt. eigenvalues -- 0.46075 0.46114 0.46676 0.46995 0.47547 Alpha virt. eigenvalues -- 0.47582 0.48428 0.48650 0.49111 0.49394 Alpha virt. eigenvalues -- 0.49632 0.50184 0.51039 0.51233 0.51777 Alpha virt. eigenvalues -- 0.52026 0.52884 0.53221 0.54023 0.54301 Alpha virt. eigenvalues -- 0.54675 0.55021 0.55644 0.56042 0.56281 Alpha virt. eigenvalues -- 0.57104 0.57639 0.58071 0.58332 0.58821 Alpha virt. eigenvalues -- 0.59652 0.59922 0.60437 0.61085 0.61554 Alpha virt. eigenvalues -- 0.62412 0.62775 0.63603 0.64389 0.64814 Alpha virt. eigenvalues -- 0.65986 0.66558 0.67219 0.67323 0.68515 Alpha virt. eigenvalues -- 0.68585 0.69652 0.70314 0.70493 0.71485 Alpha virt. eigenvalues -- 0.72426 0.72702 0.73299 0.74293 0.74668 Alpha virt. eigenvalues -- 0.74972 0.76309 0.76746 0.77460 0.78452 Alpha virt. eigenvalues -- 0.79054 0.79207 0.79721 0.80499 0.80633 Alpha virt. eigenvalues -- 0.81123 0.81623 0.82595 0.83232 0.83927 Alpha virt. eigenvalues -- 0.84490 0.84993 0.85156 0.85524 0.86723 Alpha virt. eigenvalues -- 0.87188 0.87561 0.88387 0.89008 0.89649 Alpha virt. eigenvalues -- 0.90019 0.90681 0.91347 0.91801 0.92046 Alpha virt. eigenvalues -- 0.92737 0.93418 0.93631 0.94238 0.94712 Alpha virt. eigenvalues -- 0.94772 0.95275 0.95868 0.97211 0.97465 Alpha virt. eigenvalues -- 0.97702 0.97995 0.98573 0.98771 1.00052 Alpha virt. eigenvalues -- 1.00685 1.01207 1.01973 1.02439 1.03075 Alpha virt. eigenvalues -- 1.04778 1.04879 1.05134 1.05541 1.05791 Alpha virt. eigenvalues -- 1.07529 1.07979 1.08741 1.09281 1.09989 Alpha virt. eigenvalues -- 1.10271 1.10628 1.10882 1.11790 1.12659 Alpha virt. eigenvalues -- 1.12892 1.13257 1.14021 1.14728 1.14927 Alpha virt. eigenvalues -- 1.15697 1.16201 1.16829 1.17688 1.18693 Alpha virt. eigenvalues -- 1.19135 1.20358 1.20469 1.20613 1.22302 Alpha virt. eigenvalues -- 1.22815 1.22971 1.24154 1.24491 1.24648 Alpha virt. eigenvalues -- 1.26171 1.26863 1.27469 1.27884 1.28869 Alpha virt. eigenvalues -- 1.29830 1.30313 1.31403 1.31600 1.32128 Alpha virt. eigenvalues -- 1.32749 1.34419 1.34939 1.35370 1.35914 Alpha virt. eigenvalues -- 1.36557 1.37238 1.38330 1.39432 1.39828 Alpha virt. eigenvalues -- 1.40295 1.40734 1.41920 1.42207 1.42817 Alpha virt. eigenvalues -- 1.43088 1.44605 1.44811 1.45460 1.45711 Alpha virt. eigenvalues -- 1.46812 1.47762 1.48106 1.49163 1.50031 Alpha virt. eigenvalues -- 1.50477 1.50840 1.51017 1.52227 1.52679 Alpha virt. eigenvalues -- 1.53634 1.54724 1.55279 1.55929 1.56466 Alpha virt. eigenvalues -- 1.56948 1.57954 1.58605 1.59275 1.59710 Alpha virt. eigenvalues -- 1.60378 1.60682 1.61711 1.62036 1.62521 Alpha virt. eigenvalues -- 1.63072 1.63895 1.64192 1.64807 1.65400 Alpha virt. eigenvalues -- 1.65902 1.66467 1.67141 1.67994 1.68782 Alpha virt. eigenvalues -- 1.69355 1.69526 1.70519 1.70704 1.71535 Alpha virt. eigenvalues -- 1.72639 1.73972 1.74543 1.74742 1.75992 Alpha virt. eigenvalues -- 1.76637 1.77077 1.78011 1.78572 1.79137 Alpha virt. eigenvalues -- 1.79775 1.80664 1.81308 1.81710 1.83725 Alpha virt. eigenvalues -- 1.83886 1.84763 1.85722 1.86214 1.87538 Alpha virt. eigenvalues -- 1.88255 1.88958 1.89572 1.90062 1.91154 Alpha virt. eigenvalues -- 1.91947 1.92610 1.93071 1.94052 1.95278 Alpha virt. eigenvalues -- 1.95542 1.95718 1.96355 1.97818 1.98883 Alpha virt. eigenvalues -- 1.99477 2.01458 2.02053 2.02873 2.03503 Alpha virt. eigenvalues -- 2.05303 2.06062 2.06652 2.08451 2.09002 Alpha virt. eigenvalues -- 2.09929 2.10595 2.11695 2.11789 2.13045 Alpha virt. eigenvalues -- 2.13846 2.14572 2.14921 2.15862 2.17604 Alpha virt. eigenvalues -- 2.18410 2.19021 2.20048 2.20866 2.21866 Alpha virt. eigenvalues -- 2.22500 2.23308 2.23352 2.25140 2.25162 Alpha virt. eigenvalues -- 2.27014 2.27861 2.28384 2.29469 2.30426 Alpha virt. eigenvalues -- 2.33151 2.33697 2.34249 2.36138 2.37590 Alpha virt. eigenvalues -- 2.37684 2.38642 2.40459 2.41147 2.42399 Alpha virt. eigenvalues -- 2.42739 2.43717 2.44397 2.46355 2.48477 Alpha virt. eigenvalues -- 2.48808 2.50220 2.51468 2.52860 2.54642 Alpha virt. eigenvalues -- 2.55544 2.57824 2.59649 2.60771 2.61417 Alpha virt. eigenvalues -- 2.64361 2.65803 2.67938 2.69393 2.70761 Alpha virt. eigenvalues -- 2.71706 2.72211 2.74061 2.75045 2.76012 Alpha virt. eigenvalues -- 2.76724 2.79357 2.81752 2.83735 2.85390 Alpha virt. eigenvalues -- 2.86343 2.88081 2.89910 2.92312 2.93088 Alpha virt. eigenvalues -- 2.94459 2.95491 2.95909 2.97282 2.99992 Alpha virt. eigenvalues -- 3.00361 3.02934 3.06033 3.07382 3.08209 Alpha virt. eigenvalues -- 3.12096 3.12814 3.14447 3.15776 3.17877 Alpha virt. eigenvalues -- 3.20014 3.22179 3.24328 3.24691 3.25074 Alpha virt. eigenvalues -- 3.27635 3.28124 3.29385 3.31114 3.33222 Alpha virt. eigenvalues -- 3.34404 3.35110 3.38464 3.39305 3.40397 Alpha virt. eigenvalues -- 3.41637 3.42643 3.44318 3.44666 3.44891 Alpha virt. eigenvalues -- 3.46017 3.46813 3.48152 3.48556 3.51047 Alpha virt. eigenvalues -- 3.51636 3.52531 3.53687 3.54296 3.55300 Alpha virt. eigenvalues -- 3.56370 3.58359 3.59709 3.61877 3.62008 Alpha virt. eigenvalues -- 3.62164 3.62900 3.63454 3.64872 3.66443 Alpha virt. eigenvalues -- 3.66897 3.68038 3.68426 3.70612 3.71660 Alpha virt. eigenvalues -- 3.71998 3.72818 3.73352 3.73938 3.75436 Alpha virt. eigenvalues -- 3.75852 3.76747 3.78594 3.80598 3.82303 Alpha virt. eigenvalues -- 3.82801 3.84248 3.84909 3.85544 3.86627 Alpha virt. eigenvalues -- 3.89603 3.90386 3.91732 3.93033 3.93128 Alpha virt. eigenvalues -- 3.93773 3.94522 3.95547 3.96727 3.97945 Alpha virt. eigenvalues -- 3.99654 4.00934 4.01451 4.02820 4.03257 Alpha virt. eigenvalues -- 4.04210 4.05675 4.06420 4.07389 4.09714 Alpha virt. eigenvalues -- 4.11292 4.11856 4.13373 4.13972 4.14651 Alpha virt. eigenvalues -- 4.15607 4.17314 4.19402 4.19664 4.20267 Alpha virt. eigenvalues -- 4.21395 4.21825 4.23135 4.25621 4.26466 Alpha virt. eigenvalues -- 4.26762 4.28452 4.28942 4.29358 4.32263 Alpha virt. eigenvalues -- 4.32997 4.33656 4.35489 4.37063 4.39412 Alpha virt. eigenvalues -- 4.39991 4.41918 4.42444 4.44112 4.46126 Alpha virt. eigenvalues -- 4.47215 4.48172 4.49332 4.51642 4.52605 Alpha virt. eigenvalues -- 4.54947 4.55514 4.57432 4.58126 4.58621 Alpha virt. eigenvalues -- 4.58931 4.60602 4.61047 4.62129 4.64278 Alpha virt. eigenvalues -- 4.64555 4.65963 4.66571 4.67544 4.69209 Alpha virt. eigenvalues -- 4.70765 4.71581 4.73019 4.74320 4.76596 Alpha virt. eigenvalues -- 4.78020 4.78671 4.82128 4.83586 4.85098 Alpha virt. eigenvalues -- 4.85835 4.88457 4.89821 4.90344 4.91748 Alpha virt. eigenvalues -- 4.93327 4.94649 4.96097 4.98539 4.99896 Alpha virt. eigenvalues -- 5.02691 5.03921 5.04667 5.05549 5.06038 Alpha virt. eigenvalues -- 5.06784 5.08334 5.09442 5.10547 5.11710 Alpha virt. eigenvalues -- 5.13236 5.14190 5.16233 5.17073 5.17107 Alpha virt. eigenvalues -- 5.19007 5.21021 5.21338 5.23744 5.24653 Alpha virt. eigenvalues -- 5.25844 5.27066 5.28501 5.31420 5.32442 Alpha virt. eigenvalues -- 5.33259 5.35176 5.37403 5.39692 5.40268 Alpha virt. eigenvalues -- 5.40588 5.42819 5.43731 5.46050 5.46762 Alpha virt. eigenvalues -- 5.50889 5.51609 5.51833 5.54898 5.58060 Alpha virt. eigenvalues -- 5.59427 5.62186 5.63565 5.65593 5.67352 Alpha virt. eigenvalues -- 5.71386 5.75297 5.79020 5.80869 5.84843 Alpha virt. eigenvalues -- 5.85456 5.86272 5.89147 5.90864 5.94001 Alpha virt. eigenvalues -- 5.94881 5.97118 5.98358 6.01619 6.04673 Alpha virt. eigenvalues -- 6.05394 6.08716 6.12205 6.13485 6.18347 Alpha virt. eigenvalues -- 6.19551 6.28918 6.33385 6.35329 6.37251 Alpha virt. eigenvalues -- 6.41252 6.43797 6.46886 6.50330 6.53009 Alpha virt. eigenvalues -- 6.53474 6.58044 6.59005 6.60482 6.63589 Alpha virt. eigenvalues -- 6.65638 6.67466 6.68199 6.70979 6.73361 Alpha virt. eigenvalues -- 6.74505 6.77061 6.77897 6.79640 6.82577 Alpha virt. eigenvalues -- 6.87723 6.92641 6.94705 6.95222 6.97239 Alpha virt. eigenvalues -- 7.00205 7.03944 7.06540 7.09124 7.09692 Alpha virt. eigenvalues -- 7.11609 7.14148 7.15917 7.18570 7.20873 Alpha virt. eigenvalues -- 7.22920 7.26596 7.33877 7.39479 7.43855 Alpha virt. eigenvalues -- 7.48507 7.51957 7.58411 7.61724 7.64020 Alpha virt. eigenvalues -- 7.78868 7.87268 7.89750 8.03713 8.10401 Alpha virt. eigenvalues -- 8.24563 8.39392 8.51067 14.59847 15.38172 Alpha virt. eigenvalues -- 15.93380 16.09023 17.36429 17.75208 18.15673 Alpha virt. eigenvalues -- 18.58710 18.89319 19.69799 Beta occ. eigenvalues -- -19.32701 -19.32308 -19.31961 -19.29873 -10.36346 Beta occ. eigenvalues -- -10.35525 -10.30882 -10.29161 -10.28261 -10.27834 Beta occ. eigenvalues -- -1.25020 -1.23623 -1.03667 -0.98244 -0.89707 Beta occ. eigenvalues -- -0.86166 -0.80006 -0.79017 -0.69770 -0.67565 Beta occ. eigenvalues -- -0.65058 -0.59362 -0.58484 -0.57240 -0.55897 Beta occ. eigenvalues -- -0.53508 -0.52776 -0.51229 -0.49729 -0.49040 Beta occ. eigenvalues -- -0.47796 -0.47460 -0.46556 -0.45579 -0.43498 Beta occ. eigenvalues -- -0.42143 -0.40750 -0.39387 -0.36586 -0.33448 Beta virt. eigenvalues -- -0.04908 0.02587 0.03547 0.03740 0.04097 Beta virt. eigenvalues -- 0.05158 0.05373 0.05638 0.06172 0.06416 Beta virt. eigenvalues -- 0.07634 0.07777 0.08153 0.08494 0.09191 Beta virt. eigenvalues -- 0.10368 0.10957 0.11076 0.11397 0.11931 Beta virt. eigenvalues -- 0.12439 0.13024 0.13360 0.13546 0.13854 Beta virt. eigenvalues -- 0.14102 0.14619 0.15050 0.15221 0.15596 Beta virt. eigenvalues -- 0.15764 0.16779 0.16857 0.17153 0.17853 Beta virt. eigenvalues -- 0.18151 0.18683 0.19417 0.20223 0.20838 Beta virt. eigenvalues -- 0.21385 0.21963 0.22370 0.22873 0.23031 Beta virt. eigenvalues -- 0.23327 0.23768 0.24630 0.25204 0.25412 Beta virt. eigenvalues -- 0.25656 0.25735 0.26371 0.27160 0.27325 Beta virt. eigenvalues -- 0.27647 0.28211 0.28630 0.29223 0.29633 Beta virt. eigenvalues -- 0.30298 0.30542 0.31380 0.31804 0.32039 Beta virt. eigenvalues -- 0.32810 0.32936 0.33114 0.33582 0.34444 Beta virt. eigenvalues -- 0.35076 0.35221 0.35740 0.36144 0.36697 Beta virt. eigenvalues -- 0.37304 0.37393 0.37831 0.38544 0.38623 Beta virt. eigenvalues -- 0.39123 0.39724 0.39982 0.40248 0.40866 Beta virt. eigenvalues -- 0.41003 0.41600 0.42020 0.42553 0.42591 Beta virt. eigenvalues -- 0.43102 0.43351 0.43725 0.44763 0.45164 Beta virt. eigenvalues -- 0.45393 0.46166 0.46330 0.46737 0.47199 Beta virt. eigenvalues -- 0.47654 0.47675 0.48518 0.48848 0.49265 Beta virt. eigenvalues -- 0.49494 0.49781 0.50301 0.51084 0.51360 Beta virt. eigenvalues -- 0.51867 0.52168 0.52923 0.53296 0.54151 Beta virt. eigenvalues -- 0.54395 0.54765 0.55523 0.55778 0.56099 Beta virt. eigenvalues -- 0.56726 0.57211 0.57717 0.58298 0.58436 Beta virt. eigenvalues -- 0.58869 0.59725 0.59997 0.60504 0.61124 Beta virt. eigenvalues -- 0.61631 0.62461 0.63091 0.63758 0.64471 Beta virt. eigenvalues -- 0.64901 0.66026 0.66610 0.67254 0.67365 Beta virt. eigenvalues -- 0.68610 0.68666 0.69764 0.70383 0.70528 Beta virt. eigenvalues -- 0.71569 0.72476 0.72740 0.73395 0.74341 Beta virt. eigenvalues -- 0.74729 0.75060 0.76398 0.76821 0.77490 Beta virt. eigenvalues -- 0.78592 0.79120 0.79264 0.79833 0.80595 Beta virt. eigenvalues -- 0.80691 0.81212 0.81669 0.82723 0.83334 Beta virt. eigenvalues -- 0.83998 0.84633 0.85079 0.85236 0.85643 Beta virt. eigenvalues -- 0.86770 0.87283 0.87640 0.88456 0.89115 Beta virt. eigenvalues -- 0.89716 0.90092 0.90782 0.91386 0.91901 Beta virt. eigenvalues -- 0.92113 0.92791 0.93514 0.93782 0.94312 Beta virt. eigenvalues -- 0.94779 0.94873 0.95348 0.96011 0.97275 Beta virt. eigenvalues -- 0.97541 0.97829 0.98083 0.98669 0.98880 Beta virt. eigenvalues -- 1.00186 1.00790 1.01251 1.02119 1.02571 Beta virt. eigenvalues -- 1.03129 1.04856 1.05034 1.05287 1.05654 Beta virt. eigenvalues -- 1.05899 1.07579 1.08127 1.08830 1.09345 Beta virt. eigenvalues -- 1.10022 1.10348 1.10732 1.10935 1.11890 Beta virt. eigenvalues -- 1.12707 1.13011 1.13286 1.14091 1.14875 Beta virt. eigenvalues -- 1.15089 1.15749 1.16258 1.16891 1.17741 Beta virt. eigenvalues -- 1.18743 1.19232 1.20472 1.20547 1.20726 Beta virt. eigenvalues -- 1.22418 1.22819 1.23033 1.24195 1.24619 Beta virt. eigenvalues -- 1.24670 1.26359 1.26870 1.27498 1.27925 Beta virt. eigenvalues -- 1.28941 1.29891 1.30363 1.31474 1.31726 Beta virt. eigenvalues -- 1.32184 1.32786 1.34462 1.35105 1.35444 Beta virt. eigenvalues -- 1.35991 1.36613 1.37297 1.38395 1.39488 Beta virt. eigenvalues -- 1.39871 1.40449 1.40787 1.42000 1.42246 Beta virt. eigenvalues -- 1.42907 1.43167 1.44674 1.44917 1.45525 Beta virt. eigenvalues -- 1.45768 1.46903 1.47838 1.48157 1.49292 Beta virt. eigenvalues -- 1.50092 1.50658 1.50923 1.51325 1.52268 Beta virt. eigenvalues -- 1.52747 1.53764 1.54821 1.55403 1.56027 Beta virt. eigenvalues -- 1.56618 1.56993 1.58039 1.58703 1.59376 Beta virt. eigenvalues -- 1.59798 1.60554 1.60792 1.61802 1.62157 Beta virt. eigenvalues -- 1.62617 1.63148 1.64001 1.64262 1.64879 Beta virt. eigenvalues -- 1.65513 1.66014 1.66542 1.67309 1.68108 Beta virt. eigenvalues -- 1.68841 1.69518 1.69587 1.70610 1.70825 Beta virt. eigenvalues -- 1.71691 1.72711 1.74191 1.74683 1.74866 Beta virt. eigenvalues -- 1.76223 1.76717 1.77203 1.78296 1.78709 Beta virt. eigenvalues -- 1.79296 1.79875 1.80745 1.81413 1.82026 Beta virt. eigenvalues -- 1.83889 1.84054 1.84986 1.85822 1.86409 Beta virt. eigenvalues -- 1.87683 1.88389 1.89107 1.89703 1.90250 Beta virt. eigenvalues -- 1.91333 1.92158 1.92699 1.93276 1.94188 Beta virt. eigenvalues -- 1.95467 1.95669 1.95891 1.96436 1.97890 Beta virt. eigenvalues -- 1.99111 1.99644 2.01652 2.02344 2.02940 Beta virt. eigenvalues -- 2.03629 2.05468 2.06233 2.06855 2.08660 Beta virt. eigenvalues -- 2.09125 2.10036 2.10697 2.11790 2.11938 Beta virt. eigenvalues -- 2.13141 2.14198 2.14714 2.15072 2.16039 Beta virt. eigenvalues -- 2.17690 2.18577 2.19134 2.20156 2.20970 Beta virt. eigenvalues -- 2.21984 2.22644 2.23449 2.23591 2.25264 Beta virt. eigenvalues -- 2.25583 2.27134 2.27997 2.28630 2.29738 Beta virt. eigenvalues -- 2.30589 2.33322 2.34126 2.34539 2.36317 Beta virt. eigenvalues -- 2.37803 2.37852 2.38748 2.40644 2.41379 Beta virt. eigenvalues -- 2.42564 2.43059 2.43887 2.44556 2.46522 Beta virt. eigenvalues -- 2.48725 2.49025 2.50585 2.51783 2.53069 Beta virt. eigenvalues -- 2.54741 2.55833 2.58114 2.59875 2.61106 Beta virt. eigenvalues -- 2.61688 2.64600 2.66340 2.68163 2.69569 Beta virt. eigenvalues -- 2.70995 2.71832 2.72390 2.74236 2.75227 Beta virt. eigenvalues -- 2.76197 2.76925 2.79683 2.82099 2.83930 Beta virt. eigenvalues -- 2.85574 2.86591 2.88216 2.90190 2.92541 Beta virt. eigenvalues -- 2.93426 2.94963 2.95660 2.96156 2.97721 Beta virt. eigenvalues -- 3.00187 3.00925 3.03040 3.06153 3.07593 Beta virt. eigenvalues -- 3.08629 3.12371 3.13001 3.14721 3.15969 Beta virt. eigenvalues -- 3.17964 3.20268 3.22557 3.24514 3.25120 Beta virt. eigenvalues -- 3.25234 3.27844 3.28294 3.29548 3.31275 Beta virt. eigenvalues -- 3.33446 3.34778 3.35294 3.38728 3.39534 Beta virt. eigenvalues -- 3.41008 3.41882 3.42900 3.44447 3.44884 Beta virt. eigenvalues -- 3.45164 3.46167 3.47078 3.48377 3.48842 Beta virt. eigenvalues -- 3.51378 3.51797 3.52708 3.53823 3.54492 Beta virt. eigenvalues -- 3.55583 3.56624 3.58553 3.59961 3.61979 Beta virt. eigenvalues -- 3.62198 3.62469 3.63195 3.63668 3.65160 Beta virt. eigenvalues -- 3.66755 3.67203 3.68293 3.68835 3.70781 Beta virt. eigenvalues -- 3.71943 3.72260 3.72930 3.73772 3.74043 Beta virt. eigenvalues -- 3.75721 3.76036 3.76905 3.78950 3.80745 Beta virt. eigenvalues -- 3.82447 3.83004 3.84754 3.85075 3.86178 Beta virt. eigenvalues -- 3.86735 3.89922 3.90692 3.91843 3.93262 Beta virt. eigenvalues -- 3.93352 3.94116 3.94682 3.95790 3.96900 Beta virt. eigenvalues -- 3.98265 3.99862 4.01317 4.01747 4.03045 Beta virt. eigenvalues -- 4.03540 4.04504 4.05828 4.06623 4.07549 Beta virt. eigenvalues -- 4.09935 4.11563 4.12157 4.13685 4.14133 Beta virt. eigenvalues -- 4.14839 4.15822 4.17452 4.19571 4.19947 Beta virt. eigenvalues -- 4.20565 4.21665 4.22150 4.23383 4.25992 Beta virt. eigenvalues -- 4.26702 4.27089 4.28584 4.29174 4.29542 Beta virt. eigenvalues -- 4.32780 4.33253 4.33861 4.35732 4.37218 Beta virt. eigenvalues -- 4.39819 4.40212 4.42174 4.42917 4.44210 Beta virt. eigenvalues -- 4.46409 4.47308 4.48305 4.49650 4.51781 Beta virt. eigenvalues -- 4.52721 4.55189 4.55655 4.57530 4.58345 Beta virt. eigenvalues -- 4.58818 4.59111 4.60788 4.61215 4.62565 Beta virt. eigenvalues -- 4.64398 4.64796 4.66365 4.66710 4.67667 Beta virt. eigenvalues -- 4.69485 4.70845 4.71724 4.73143 4.74449 Beta virt. eigenvalues -- 4.76891 4.78281 4.78945 4.82305 4.83802 Beta virt. eigenvalues -- 4.85345 4.86057 4.88697 4.89991 4.90493 Beta virt. eigenvalues -- 4.92191 4.93543 4.94775 4.96289 4.98703 Beta virt. eigenvalues -- 5.00148 5.02798 5.04072 5.04941 5.05758 Beta virt. eigenvalues -- 5.06159 5.07199 5.08484 5.09734 5.10686 Beta virt. eigenvalues -- 5.11809 5.13346 5.14402 5.16386 5.17206 Beta virt. eigenvalues -- 5.17309 5.19300 5.21097 5.21594 5.23923 Beta virt. eigenvalues -- 5.24814 5.26012 5.27227 5.28616 5.31668 Beta virt. eigenvalues -- 5.32671 5.33448 5.35336 5.37559 5.40004 Beta virt. eigenvalues -- 5.40531 5.40740 5.43015 5.43896 5.46162 Beta virt. eigenvalues -- 5.46964 5.50987 5.51926 5.52050 5.55052 Beta virt. eigenvalues -- 5.58300 5.59502 5.62318 5.63862 5.65903 Beta virt. eigenvalues -- 5.67582 5.71766 5.75666 5.79436 5.81456 Beta virt. eigenvalues -- 5.85370 5.85760 5.86607 5.89415 5.91358 Beta virt. eigenvalues -- 5.94183 5.94954 5.97239 5.98576 6.01934 Beta virt. eigenvalues -- 6.04758 6.05584 6.08896 6.12371 6.13679 Beta virt. eigenvalues -- 6.18602 6.19660 6.29537 6.33514 6.35529 Beta virt. eigenvalues -- 6.38029 6.41676 6.44136 6.47467 6.50857 Beta virt. eigenvalues -- 6.53165 6.54064 6.58304 6.59256 6.60544 Beta virt. eigenvalues -- 6.63773 6.66049 6.68326 6.68579 6.71335 Beta virt. eigenvalues -- 6.73748 6.75616 6.77337 6.78675 6.79944 Beta virt. eigenvalues -- 6.82832 6.87945 6.92691 6.94859 6.96216 Beta virt. eigenvalues -- 6.98231 7.00426 7.04171 7.06884 7.09896 Beta virt. eigenvalues -- 7.10927 7.11923 7.14761 7.17003 7.19665 Beta virt. eigenvalues -- 7.21228 7.23854 7.29206 7.34127 7.39681 Beta virt. eigenvalues -- 7.45086 7.49159 7.52810 7.59542 7.62385 Beta virt. eigenvalues -- 7.65633 7.79175 7.87538 7.90686 8.06078 Beta virt. eigenvalues -- 8.11754 8.24680 8.39480 8.51576 14.61225 Beta virt. eigenvalues -- 15.38270 15.93433 16.09263 17.36851 17.75282 Beta virt. eigenvalues -- 18.15714 18.58831 18.89847 19.69815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.231231 0.449701 0.477942 0.419768 -0.884678 0.027814 2 H 0.449701 0.395280 -0.003565 -0.016143 -0.069262 -0.012051 3 H 0.477942 -0.003565 0.469050 -0.017249 -0.044387 -0.108762 4 H 0.419768 -0.016143 -0.017249 0.411090 -0.062916 0.017598 5 C -0.884678 -0.069262 -0.044387 -0.062916 7.473172 -1.132816 6 C 0.027814 -0.012051 -0.108762 0.017598 -1.132816 7.146636 7 H -0.102148 -0.013860 -0.057667 0.008009 -0.216009 0.665556 8 C -0.043779 0.010235 0.018183 -0.008709 0.264648 -0.554878 9 H 0.002866 0.001150 -0.001213 -0.000207 -0.015748 0.054257 10 H -0.003734 0.000592 0.003097 -0.001092 0.053331 -0.458552 11 C 0.000574 0.000404 0.002635 -0.000079 -0.025329 -0.020558 12 H 0.001127 0.000129 0.000071 0.000052 -0.003357 -0.024138 13 H 0.001644 0.000028 -0.000052 0.000029 -0.016730 0.037230 14 H -0.002171 -0.000084 -0.000071 0.000031 0.022182 -0.036482 15 C -0.182017 -0.021406 0.006270 -0.025549 -0.601157 0.007594 16 H 0.029449 -0.002523 0.004832 0.001660 -0.105721 -0.007816 17 H -0.036197 0.002633 -0.002689 -0.004288 0.097471 -0.002609 18 H -0.030713 -0.000647 -0.004357 -0.004500 -0.111479 0.011229 19 O 0.042556 0.000347 0.015732 0.003957 -0.707320 0.204789 20 O 0.005501 0.002309 -0.005547 -0.000487 -0.081266 0.168564 21 O 0.005106 0.001668 -0.014111 0.009358 0.073687 -0.387270 22 O -0.004986 -0.004548 -0.006449 0.000778 -0.001437 -0.095361 23 H -0.001047 -0.000191 0.000036 -0.000120 0.005302 -0.058150 7 8 9 10 11 12 1 C -0.102148 -0.043779 0.002866 -0.003734 0.000574 0.001127 2 H -0.013860 0.010235 0.001150 0.000592 0.000404 0.000129 3 H -0.057667 0.018183 -0.001213 0.003097 0.002635 0.000071 4 H 0.008009 -0.008709 -0.000207 -0.001092 -0.000079 0.000052 5 C -0.216009 0.264648 -0.015748 0.053331 -0.025329 -0.003357 6 C 0.665556 -0.554878 0.054257 -0.458552 -0.020558 -0.024138 7 H 0.731428 -0.278473 0.006231 -0.021343 -0.019487 -0.009093 8 C -0.278473 6.873440 0.098098 0.487862 -0.165695 -0.011855 9 H 0.006231 0.098098 0.413423 -0.029765 -0.020488 0.001872 10 H -0.021343 0.487862 -0.029765 0.776031 -0.133480 0.000351 11 C -0.019487 -0.165695 -0.020488 -0.133480 6.160012 0.402516 12 H -0.009093 -0.011855 0.001872 0.000351 0.402516 0.336395 13 H 0.005779 -0.087853 -0.002020 -0.057348 0.509625 -0.001554 14 H -0.000287 0.046594 -0.018919 0.011611 0.337924 0.000595 15 C 0.032134 -0.081823 -0.013202 -0.000509 -0.006942 -0.000265 16 H -0.002880 -0.001214 -0.005966 -0.008709 -0.003670 -0.000180 17 H 0.002357 0.002794 -0.000665 -0.005306 0.001260 -0.000146 18 H 0.000903 -0.000408 -0.000279 -0.001623 -0.000434 0.000057 19 O 0.016778 0.069047 0.038090 0.017886 0.003908 0.000539 20 O 0.013108 -0.307341 0.040434 -0.058997 0.012688 0.000753 21 O -0.095065 0.114671 -0.000996 0.078453 -0.002245 0.001371 22 O 0.004673 -0.057016 0.006651 -0.032969 0.002990 0.006048 23 H -0.006544 0.034831 0.000910 0.016627 0.006089 0.003239 13 14 15 16 17 18 1 C 0.001644 -0.002171 -0.182017 0.029449 -0.036197 -0.030713 2 H 0.000028 -0.000084 -0.021406 -0.002523 0.002633 -0.000647 3 H -0.000052 -0.000071 0.006270 0.004832 -0.002689 -0.004357 4 H 0.000029 0.000031 -0.025549 0.001660 -0.004288 -0.004500 5 C -0.016730 0.022182 -0.601157 -0.105721 0.097471 -0.111479 6 C 0.037230 -0.036482 0.007594 -0.007816 -0.002609 0.011229 7 H 0.005779 -0.000287 0.032134 -0.002880 0.002357 0.000903 8 C -0.087853 0.046594 -0.081823 -0.001214 0.002794 -0.000408 9 H -0.002020 -0.018919 -0.013202 -0.005966 -0.000665 -0.000279 10 H -0.057348 0.011611 -0.000509 -0.008709 -0.005306 -0.001623 11 C 0.509625 0.337924 -0.006942 -0.003670 0.001260 -0.000434 12 H -0.001554 0.000595 -0.000265 -0.000180 -0.000146 0.000057 13 H 0.436741 -0.016172 0.001302 0.000412 0.000109 -0.000205 14 H -0.016172 0.372858 -0.004187 -0.001094 0.000044 -0.000149 15 C 0.001302 -0.004187 6.889770 0.431092 0.327856 0.493597 16 H 0.000412 -0.001094 0.431092 0.396868 -0.024773 0.002064 17 H 0.000109 0.000044 0.327856 -0.024773 0.399687 -0.000385 18 H -0.000205 -0.000149 0.493597 0.002064 -0.000385 0.403867 19 O 0.001205 0.003492 0.109630 -0.003255 -0.012339 -0.002872 20 O -0.001026 -0.001133 -0.058600 0.017640 -0.003834 0.011502 21 O -0.004629 0.003369 0.017538 0.007530 -0.006972 0.004635 22 O 0.002399 -0.003654 -0.004188 -0.004285 -0.002778 -0.000743 23 H 0.000618 -0.000971 0.002238 -0.000938 0.000734 -0.000013 19 20 21 22 23 1 C 0.042556 0.005501 0.005106 -0.004986 -0.001047 2 H 0.000347 0.002309 0.001668 -0.004548 -0.000191 3 H 0.015732 -0.005547 -0.014111 -0.006449 0.000036 4 H 0.003957 -0.000487 0.009358 0.000778 -0.000120 5 C -0.707320 -0.081266 0.073687 -0.001437 0.005302 6 C 0.204789 0.168564 -0.387270 -0.095361 -0.058150 7 H 0.016778 0.013108 -0.095065 0.004673 -0.006544 8 C 0.069047 -0.307341 0.114671 -0.057016 0.034831 9 H 0.038090 0.040434 -0.000996 0.006651 0.000910 10 H 0.017886 -0.058997 0.078453 -0.032969 0.016627 11 C 0.003908 0.012688 -0.002245 0.002990 0.006089 12 H 0.000539 0.000753 0.001371 0.006048 0.003239 13 H 0.001205 -0.001026 -0.004629 0.002399 0.000618 14 H 0.003492 -0.001133 0.003369 -0.003654 -0.000971 15 C 0.109630 -0.058600 0.017538 -0.004188 0.002238 16 H -0.003255 0.017640 0.007530 -0.004285 -0.000938 17 H -0.012339 -0.003834 -0.006972 -0.002778 0.000734 18 H -0.002872 0.011502 0.004635 -0.000743 -0.000013 19 O 9.113889 -0.304786 0.009587 -0.000542 0.000165 20 O -0.304786 9.138597 0.002347 -0.000842 -0.000449 21 O 0.009587 0.002347 8.918319 -0.185368 0.024995 22 O -0.000542 -0.000842 -0.185368 8.552123 0.191835 23 H 0.000165 -0.000449 0.024995 0.191835 0.613451 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014535 -0.002382 0.000163 0.001586 -0.025518 0.010348 2 H -0.002382 0.001175 0.001131 -0.001549 0.008146 -0.005415 3 H 0.000163 0.001131 0.000272 -0.001067 0.001446 -0.000217 4 H 0.001586 -0.001549 -0.001067 0.002211 -0.010320 0.005555 5 C -0.025518 0.008146 0.001446 -0.010320 0.127461 -0.058542 6 C 0.010348 -0.005415 -0.000217 0.005555 -0.058542 0.086537 7 H 0.003515 -0.000980 -0.001407 0.001004 -0.033141 0.039886 8 C -0.011185 0.001292 0.000038 -0.001785 0.052346 -0.132942 9 H -0.000948 -0.000049 -0.000305 -0.000079 -0.005056 -0.002656 10 H -0.001870 0.000142 0.000006 -0.000202 0.005154 -0.020985 11 C 0.000407 -0.000071 0.000221 0.000082 0.001527 0.009210 12 H -0.000088 -0.000019 0.000006 0.000000 0.000123 0.001392 13 H 0.000283 -0.000002 0.000027 0.000023 0.000538 0.001591 14 H -0.000351 0.000045 -0.000004 -0.000062 0.001310 -0.001496 15 C 0.002988 -0.000406 -0.000861 0.001074 -0.015546 0.031479 16 H 0.000814 -0.000096 0.000012 0.000267 -0.007634 0.002507 17 H 0.000694 -0.000253 -0.000008 0.000175 0.000324 -0.001249 18 H -0.000441 -0.000061 -0.000051 -0.000064 0.000120 0.002065 19 O 0.004044 -0.000817 -0.000923 0.003466 -0.008833 -0.015084 20 O 0.005681 -0.000544 0.000303 0.000493 -0.005771 0.048362 21 O -0.000329 0.000484 0.000015 -0.000433 0.000778 -0.022343 22 O 0.000195 0.000030 -0.000035 0.000016 -0.000048 0.003159 23 H -0.000059 -0.000016 -0.000001 0.000003 0.000434 -0.000525 7 8 9 10 11 12 1 C 0.003515 -0.011185 -0.000948 -0.001870 0.000407 -0.000088 2 H -0.000980 0.001292 -0.000049 0.000142 -0.000071 -0.000019 3 H -0.001407 0.000038 -0.000305 0.000006 0.000221 0.000006 4 H 0.001004 -0.001785 -0.000079 -0.000202 0.000082 0.000000 5 C -0.033141 0.052346 -0.005056 0.005154 0.001527 0.000123 6 C 0.039886 -0.132942 -0.002656 -0.020985 0.009210 0.001392 7 H 0.022343 -0.027481 0.000121 -0.006732 -0.000956 -0.000940 8 C -0.027481 0.811522 0.006620 0.046810 -0.012239 -0.007815 9 H 0.000121 0.006620 -0.091131 -0.003111 0.003421 -0.001197 10 H -0.006732 0.046810 -0.003111 -0.014737 0.005433 0.001972 11 C -0.000956 -0.012239 0.003421 0.005433 -0.016384 0.014105 12 H -0.000940 -0.007815 -0.001197 0.001972 0.014105 0.016595 13 H 0.001287 -0.006646 0.003392 -0.001996 -0.003208 -0.002236 14 H -0.000240 0.004071 0.000070 -0.000054 0.000519 0.000292 15 C 0.004086 -0.028729 -0.001110 -0.002817 0.001771 -0.000010 16 H 0.000464 -0.000960 -0.000275 -0.000554 0.000179 -0.000060 17 H 0.000011 -0.000530 0.000400 -0.000106 -0.000051 -0.000002 18 H 0.000118 -0.000083 -0.000429 -0.000041 0.000048 0.000007 19 O -0.005400 0.043091 0.002794 0.001455 -0.004098 -0.000068 20 O 0.014448 -0.161631 -0.039091 -0.010518 0.004870 0.000174 21 O -0.005486 0.008950 -0.001788 0.006222 -0.000151 0.000132 22 O -0.000761 0.000748 0.000281 -0.001085 0.000240 -0.000414 23 H -0.000663 -0.001385 -0.000058 0.000019 0.000516 0.000145 13 14 15 16 17 18 1 C 0.000283 -0.000351 0.002988 0.000814 0.000694 -0.000441 2 H -0.000002 0.000045 -0.000406 -0.000096 -0.000253 -0.000061 3 H 0.000027 -0.000004 -0.000861 0.000012 -0.000008 -0.000051 4 H 0.000023 -0.000062 0.001074 0.000267 0.000175 -0.000064 5 C 0.000538 0.001310 -0.015546 -0.007634 0.000324 0.000120 6 C 0.001591 -0.001496 0.031479 0.002507 -0.001249 0.002065 7 H 0.001287 -0.000240 0.004086 0.000464 0.000011 0.000118 8 C -0.006646 0.004071 -0.028729 -0.000960 -0.000530 -0.000083 9 H 0.003392 0.000070 -0.001110 -0.000275 0.000400 -0.000429 10 H -0.001996 -0.000054 -0.002817 -0.000554 -0.000106 -0.000041 11 C -0.003208 0.000519 0.001771 0.000179 -0.000051 0.000048 12 H -0.002236 0.000292 -0.000010 -0.000060 -0.000002 0.000007 13 H 0.003379 0.001800 0.000220 0.000142 -0.000024 -0.000013 14 H 0.001800 0.003067 -0.000113 -0.000052 0.000018 -0.000003 15 C 0.000220 -0.000113 0.001418 0.004120 0.000874 -0.001366 16 H 0.000142 -0.000052 0.004120 0.003863 -0.000427 -0.000953 17 H -0.000024 0.000018 0.000874 -0.000427 -0.001425 0.001005 18 H -0.000013 -0.000003 -0.001366 -0.000953 0.001005 0.000811 19 O -0.001004 -0.000392 -0.004019 0.001597 -0.000575 -0.001516 20 O 0.003502 -0.000573 0.009446 -0.002145 0.000545 0.000929 21 O -0.000371 0.000269 -0.003115 -0.000827 0.000687 -0.000042 22 O 0.000157 0.000001 0.000296 -0.000002 0.000137 -0.000023 23 H -0.000025 0.000012 -0.000184 -0.000042 -0.000036 0.000006 19 20 21 22 23 1 C 0.004044 0.005681 -0.000329 0.000195 -0.000059 2 H -0.000817 -0.000544 0.000484 0.000030 -0.000016 3 H -0.000923 0.000303 0.000015 -0.000035 -0.000001 4 H 0.003466 0.000493 -0.000433 0.000016 0.000003 5 C -0.008833 -0.005771 0.000778 -0.000048 0.000434 6 C -0.015084 0.048362 -0.022343 0.003159 -0.000525 7 H -0.005400 0.014448 -0.005486 -0.000761 -0.000663 8 C 0.043091 -0.161631 0.008950 0.000748 -0.001385 9 H 0.002794 -0.039091 -0.001788 0.000281 -0.000058 10 H 0.001455 -0.010518 0.006222 -0.001085 0.000019 11 C -0.004098 0.004870 -0.000151 0.000240 0.000516 12 H -0.000068 0.000174 0.000132 -0.000414 0.000145 13 H -0.001004 0.003502 -0.000371 0.000157 -0.000025 14 H -0.000392 -0.000573 0.000269 0.000001 0.000012 15 C -0.004019 0.009446 -0.003115 0.000296 -0.000184 16 H 0.001597 -0.002145 -0.000827 -0.000002 -0.000042 17 H -0.000575 0.000545 0.000687 0.000137 -0.000036 18 H -0.001516 0.000929 -0.000042 -0.000023 0.000006 19 O 0.087992 -0.045653 0.001822 -0.000167 0.000031 20 O -0.045653 0.586208 -0.003096 0.000287 -0.000079 21 O 0.001822 -0.003096 0.048301 -0.000431 0.000260 22 O -0.000167 0.000287 -0.000431 -0.000825 0.000917 23 H 0.000031 -0.000079 0.000260 0.000917 0.000230 Mulliken charges and spin densities: 1 2 1 C -1.403809 0.002079 2 H 0.279804 -0.000217 3 H 0.268272 -0.001239 4 H 0.269008 0.000392 5 C 2.089818 0.029300 6 C 0.558176 -0.019361 7 H 0.335901 0.003096 8 C -0.421358 0.582076 9 H 0.445488 -0.130183 10 H 0.367585 0.002405 11 C -1.042219 0.005393 12 H 0.295474 0.022095 13 H 0.190467 0.000814 14 H 0.286676 0.008135 15 C -1.319178 -0.000503 16 H 0.281481 -0.000062 17 H 0.268034 0.000185 18 H 0.230954 0.000024 19 O -0.620483 0.057743 20 O -0.589136 0.406149 21 O -0.575980 0.029508 22 O -0.362330 0.002672 23 H 0.167354 -0.000501 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.586725 0.001016 5 C 2.089818 0.029300 6 C 0.894077 -0.016265 8 C -0.053773 0.584481 11 C -0.269602 0.036437 15 C -0.538708 -0.000356 19 O -0.620483 0.057743 20 O -0.143647 0.275966 21 O -0.575980 0.029508 22 O -0.194976 0.002171 Electronic spatial extent (au): = 1526.1800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1162 Y= -0.7837 Z= 1.0035 Tot= 2.4697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0753 YY= -66.5654 ZZ= -59.1814 XY= -7.4243 XZ= -3.4806 YZ= -0.7260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5321 YY= -4.9580 ZZ= 2.4260 XY= -7.4243 XZ= -3.4806 YZ= -0.7260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.1467 YYY= -1.9388 ZZZ= 1.2075 XYY= -6.7672 XXY= -9.2299 XXZ= 13.5203 XZZ= -6.3202 YZZ= -2.3634 YYZ= 2.4285 XYZ= 5.5253 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -890.2146 YYYY= -711.6068 ZZZZ= -274.9558 XXXY= 32.4596 XXXZ= -36.0134 YYYX= 2.1536 YYYZ= -3.9803 ZZZX= -10.6529 ZZZY= -1.6820 XXYY= -283.6740 XXZZ= -197.3590 YYZZ= -160.3634 XXYZ= -15.9731 YYXZ= -12.2709 ZZXY= 12.9680 N-N= 6.202492858843D+02 E-N=-2.498445143964D+03 KE= 5.340501113152D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00081 -0.91342 -0.32593 -0.30468 2 H(1) -0.00012 -0.54698 -0.19517 -0.18245 3 H(1) -0.00005 -0.21418 -0.07642 -0.07144 4 H(1) 0.00022 0.96912 0.34581 0.32326 5 C(13) -0.00138 -1.55313 -0.55419 -0.51807 6 C(13) 0.01262 14.18206 5.06051 4.73063 7 H(1) 0.00180 8.05378 2.87379 2.68645 8 C(13) 0.07187 80.79462 28.82953 26.95018 9 H(1) -0.02398 -107.19463 -38.24971 -35.75628 10 H(1) -0.00526 -23.51999 -8.39252 -7.84543 11 C(13) -0.00699 -7.85998 -2.80463 -2.62181 12 H(1) 0.01793 80.15604 28.60167 26.73718 13 H(1) 0.00175 7.80716 2.78579 2.60419 14 H(1) 0.00420 18.77916 6.70087 6.26405 15 C(13) 0.00067 0.75251 0.26852 0.25101 16 H(1) -0.00012 -0.53529 -0.19100 -0.17855 17 H(1) -0.00008 -0.34373 -0.12265 -0.11466 18 H(1) 0.00073 3.27843 1.16983 1.09357 19 O(17) 0.02264 -13.72309 -4.89674 -4.57753 20 O(17) 0.03179 -19.27020 -6.87609 -6.42785 21 O(17) 0.02911 -17.64770 -6.29714 -5.88664 22 O(17) -0.00140 0.85144 0.30381 0.28401 23 H(1) -0.00002 -0.08173 -0.02916 -0.02726 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001250 0.001472 -0.000222 2 Atom -0.001180 0.002676 -0.001497 3 Atom -0.001352 0.000498 0.000854 4 Atom -0.000126 0.001661 -0.001535 5 Atom 0.042209 -0.012166 -0.030042 6 Atom 0.001684 -0.003185 0.001501 7 Atom -0.004117 0.001025 0.003092 8 Atom 0.319173 0.012985 -0.332158 9 Atom 0.184744 -0.070878 -0.113867 10 Atom -0.011632 -0.028178 0.039810 11 Atom 0.024817 -0.014036 -0.010780 12 Atom 0.006615 -0.002459 -0.004156 13 Atom 0.003330 0.003860 -0.007191 14 Atom -0.003697 -0.004034 0.007731 15 Atom -0.003448 0.000422 0.003026 16 Atom -0.002033 0.000259 0.001773 17 Atom -0.001350 0.002782 -0.001432 18 Atom 0.000699 0.001138 -0.001837 19 Atom 0.373243 -0.174323 -0.198920 20 Atom 1.780074 -0.866313 -0.913761 21 Atom -0.063522 0.149745 -0.086223 22 Atom 0.004580 0.002315 -0.006895 23 Atom 0.000758 0.002427 -0.003185 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001449 -0.002034 0.002722 2 Atom -0.001261 -0.000614 0.002013 3 Atom -0.001045 -0.001434 0.003401 4 Atom -0.002481 -0.001267 0.001598 5 Atom 0.011108 -0.002138 0.003532 6 Atom -0.001973 0.010745 0.008494 7 Atom 0.001540 -0.000230 0.008643 8 Atom 0.484479 0.064783 0.050357 9 Atom 0.105244 -0.005552 0.005201 10 Atom 0.021251 -0.015283 -0.005314 11 Atom -0.000594 0.015998 -0.003394 12 Atom 0.001261 0.006242 -0.001148 13 Atom -0.008954 0.001160 -0.001326 14 Atom -0.002028 0.005758 -0.006906 15 Atom -0.002635 0.005492 -0.003620 16 Atom -0.002044 0.003183 -0.006743 17 Atom -0.001581 0.000993 -0.002978 18 Atom -0.003432 0.001958 -0.002706 19 Atom -0.059418 0.107841 -0.042423 20 Atom 0.463637 0.223069 0.043427 21 Atom -0.022631 -0.005025 -0.010869 22 Atom 0.017812 -0.002176 0.001988 23 Atom 0.004527 -0.001302 -0.000972 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0030 -0.397 -0.142 -0.132 0.6633 -0.2223 0.7146 1 C(13) Bbb -0.0015 -0.204 -0.073 -0.068 0.6401 0.6632 -0.3879 Bcc 0.0045 0.601 0.214 0.200 -0.3877 0.7147 0.5821 Baa -0.0023 -1.239 -0.442 -0.413 0.1204 -0.3446 0.9310 2 H(1) Bbb -0.0016 -0.830 -0.296 -0.277 0.9562 0.2923 -0.0154 Bcc 0.0039 2.068 0.738 0.690 -0.2668 0.8921 0.3647 Baa -0.0028 -1.485 -0.530 -0.495 0.2270 -0.6651 0.7114 3 H(1) Bbb -0.0018 -0.971 -0.346 -0.324 0.9317 0.3611 0.0403 Bcc 0.0046 2.455 0.876 0.819 -0.2837 0.6536 0.7016 Baa -0.0023 -1.224 -0.437 -0.408 0.3937 -0.1212 0.9112 4 H(1) Bbb -0.0018 -0.982 -0.350 -0.328 0.7392 0.6310 -0.2354 Bcc 0.0041 2.207 0.787 0.736 -0.5465 0.7662 0.3380 Baa -0.0310 -4.156 -1.483 -1.386 0.0617 -0.2193 0.9737 5 C(13) Bbb -0.0134 -1.804 -0.644 -0.602 -0.1822 0.9567 0.2270 Bcc 0.0444 5.960 2.127 1.988 0.9813 0.1914 -0.0191 Baa -0.0144 -1.935 -0.691 -0.646 -0.5013 -0.5761 0.6456 6 C(13) Bbb 0.0006 0.086 0.031 0.029 -0.6174 0.7609 0.1995 Bcc 0.0138 1.849 0.660 0.617 0.6062 0.2986 0.7371 Baa -0.0072 -3.844 -1.372 -1.282 -0.3934 0.6998 -0.5962 7 H(1) Bbb -0.0036 -1.925 -0.687 -0.642 0.9176 0.2585 -0.3021 Bcc 0.0108 5.769 2.058 1.924 0.0572 0.6659 0.7438 Baa -0.3432 -46.058 -16.435 -15.363 -0.4934 0.7365 -0.4626 8 C(13) Bbb -0.3376 -45.300 -16.164 -15.111 -0.3321 0.3321 0.8829 Bcc 0.6808 91.358 32.599 30.474 0.8039 0.5893 0.0807 Baa -0.1185 -63.243 -22.567 -21.096 0.1985 -0.5285 0.8254 9 H(1) Bbb -0.1040 -55.491 -19.800 -18.510 -0.2731 0.7790 0.5644 Bcc 0.2225 118.734 42.367 39.605 0.9413 0.3374 -0.0103 Baa -0.0429 -22.911 -8.175 -7.642 -0.5789 0.8136 -0.0547 10 H(1) Bbb -0.0028 -1.477 -0.527 -0.493 0.7550 0.5601 0.3409 Bcc 0.0457 24.388 8.702 8.135 -0.3080 -0.1561 0.9385 Baa -0.0188 -2.520 -0.899 -0.841 -0.2849 0.5339 0.7961 11 C(13) Bbb -0.0122 -1.642 -0.586 -0.548 0.2235 0.8446 -0.4864 Bcc 0.0310 4.162 1.485 1.388 0.9321 -0.0394 0.3599 Baa -0.0075 -4.004 -1.429 -1.336 -0.4081 0.2984 0.8628 12 H(1) Bbb -0.0020 -1.071 -0.382 -0.357 0.0739 0.9528 -0.2945 Bcc 0.0095 5.075 1.811 1.693 0.9100 0.0564 0.4108 Baa -0.0074 -3.922 -1.399 -1.308 -0.0285 0.0950 0.9951 13 H(1) Bbb -0.0054 -2.859 -1.020 -0.954 0.7199 0.6926 -0.0455 Bcc 0.0127 6.781 2.420 2.262 -0.6935 0.7150 -0.0881 Baa -0.0074 -3.957 -1.412 -1.320 -0.3168 0.8118 0.4906 14 H(1) Bbb -0.0057 -3.043 -1.086 -1.015 0.8854 0.4386 -0.1540 Bcc 0.0131 7.000 2.498 2.335 0.3402 -0.3855 0.8577 Baa -0.0066 -0.890 -0.317 -0.297 0.8798 0.0891 -0.4670 15 C(13) Bbb -0.0020 -0.263 -0.094 -0.088 0.1565 0.8733 0.4614 Bcc 0.0086 1.153 0.411 0.385 0.4489 -0.4790 0.7543 Baa -0.0059 -3.145 -1.122 -1.049 -0.2053 0.6911 0.6930 16 H(1) Bbb -0.0032 -1.690 -0.603 -0.564 0.9250 0.3683 -0.0933 Bcc 0.0091 4.835 1.725 1.613 0.3197 -0.6219 0.7149 Baa -0.0030 -1.597 -0.570 -0.533 -0.1312 0.4257 0.8953 17 H(1) Bbb -0.0019 -1.006 -0.359 -0.336 0.9491 0.3148 -0.0105 Bcc 0.0049 2.604 0.929 0.868 -0.2863 0.8483 -0.4454 Baa -0.0034 -1.836 -0.655 -0.612 0.0383 0.5297 0.8473 18 H(1) Bbb -0.0024 -1.259 -0.449 -0.420 0.7896 0.5036 -0.3506 Bcc 0.0058 3.094 1.104 1.032 -0.6124 0.6825 -0.3989 Baa -0.2362 17.089 6.098 5.700 -0.1050 0.4920 0.8642 19 O(17) Bbb -0.1643 11.891 4.243 3.967 0.1893 0.8630 -0.4683 Bcc 0.4005 -28.980 -10.341 -9.667 0.9763 -0.1145 0.1837 Baa -0.9471 68.534 24.455 22.861 -0.1307 0.9317 -0.3390 20 O(17) Bbb -0.9303 67.316 24.020 22.454 -0.1323 0.3224 0.9373 Bcc 1.8774 -135.850 -48.475 -45.315 0.9826 0.1673 0.0811 Baa -0.0883 6.392 2.281 2.132 0.2576 0.0685 0.9638 21 O(17) Bbb -0.0642 4.647 1.658 1.550 0.9607 0.0882 -0.2631 Bcc 0.1526 -11.039 -3.939 -3.682 -0.1031 0.9937 -0.0431 Baa -0.0154 1.115 0.398 0.372 -0.6483 0.6879 -0.3262 22 O(17) Bbb -0.0059 0.426 0.152 0.142 -0.2175 0.2432 0.9453 Bcc 0.0213 -1.541 -0.550 -0.514 0.7296 0.6838 -0.0081 Baa -0.0037 -1.953 -0.697 -0.651 0.4713 -0.2139 0.8557 23 H(1) Bbb -0.0028 -1.491 -0.532 -0.497 -0.6107 0.6208 0.4916 Bcc 0.0065 3.444 1.229 1.149 0.6363 0.7542 -0.1620 --------------------------------------------------------------------------------- 1\1\GINC-NODE228\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\25-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.6405980487,-1.3375604865,-1.1431078121\H,1.1751729391, -2.311359714,-1.0023913919\H,1.4326014207,-0.9920102526,-2.1551780071\ H,2.7180561976,-1.4399985404,-1.0232645054\C,1.0898727981,-0.357147864 1,-0.1236861182\C,-0.4650257936,-0.2545681516,-0.2489927335\H,-0.70448 23658,-0.2723008633,-1.3155716849\C,-1.0310983427,0.9958575124,0.37748 66601\H,0.0961289449,1.7114095338,0.482027413\H,-1.3039019287,0.858116 7242,1.4227674105\C,-1.9887905093,1.8168888918,-0.4372498911\H,-2.9033 225823,1.2479611148,-0.6310201866\H,-2.2623391418,2.7386757639,0.07345 13457\H,-1.5540301929,2.0755154134,-1.4034540618\C,1.540161871,-0.7011 103492,1.2887777569\H,1.0964134553,-0.0426712011,2.0309504144\H,1.2642 332504,-1.7271541587,1.5229297044\H,2.6234652213,-0.6031021871,1.34789 09305\O,1.5821852668,0.9147071639,-0.5486230174\O,1.262993751,1.883693 2352,0.3907322034\O,-0.9659970429,-1.4454916907,0.3461053637\O,-2.3496 764196,-1.5441563779,0.0187058468\H,-2.7592308452,-1.4158005164,0.8800 653604\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1377433\S2=0.758528 \S2-1=0.\S2A=0.750041\RMSD=8.909e-09\RMSF=5.853e-06\Dipole=-0.8291988, -0.3056557,0.4038709\Quadrupole=1.8221064,-3.6779969,1.8558905,-5.5419 358,-2.5644049,-0.4614165\PG=C01 [X(C6H13O4)]\\@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 7 days 0 hours 56 minutes 9.5 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 05:50:58 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-mhp-avtz-16ooh-15-ts72.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.6405980487,-1.3375604865,-1.1431078121 H,0,1.1751729391,-2.311359714,-1.0023913919 H,0,1.4326014207,-0.9920102526,-2.1551780071 H,0,2.7180561976,-1.4399985404,-1.0232645054 C,0,1.0898727981,-0.3571478641,-0.1236861182 C,0,-0.4650257936,-0.2545681516,-0.2489927335 H,0,-0.7044823658,-0.2723008633,-1.3155716849 C,0,-1.0310983427,0.9958575124,0.3774866601 H,0,0.0961289449,1.7114095338,0.482027413 H,0,-1.3039019287,0.8581167242,1.4227674105 C,0,-1.9887905093,1.8168888918,-0.4372498911 H,0,-2.9033225823,1.2479611148,-0.6310201866 H,0,-2.2623391418,2.7386757639,0.0734513457 H,0,-1.5540301929,2.0755154134,-1.4034540618 C,0,1.540161871,-0.7011103492,1.2887777569 H,0,1.0964134553,-0.0426712011,2.0309504144 H,0,1.2642332504,-1.7271541587,1.5229297044 H,0,2.6234652213,-0.6031021871,1.3478909305 O,0,1.5821852668,0.9147071639,-0.5486230174 O,0,1.262993751,1.8836932352,0.3907322034 O,0,-0.9659970429,-1.4454916907,0.3461053637 O,0,-2.3496764196,-1.5441563779,0.0187058468 H,0,-2.7592308452,-1.4158005164,0.8800653604 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0895 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5178 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5633 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5219 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4285 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0933 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5088 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4225 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.089 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.5017 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.183 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0943 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0906 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0869 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.088 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3868 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4253 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9624 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7976 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.948 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.6285 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.722 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.4737 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.2347 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.4531 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.716 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 104.4935 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.5511 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.1009 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 112.0457 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.1565 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 113.2199 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 105.1781 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.6544 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.5072 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 112.8309 calculate D2E/DX2 analytically ! ! A19 A(6,8,10) 112.8112 calculate D2E/DX2 analytically ! ! A20 A(6,8,11) 117.8467 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 115.4767 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 110.1685 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 111.6319 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 110.8596 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.2551 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.4307 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.3579 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 112.0885 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 109.7457 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 108.9213 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.7122 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.3283 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.9885 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.9555 calculate D2E/DX2 analytically ! ! A35 A(9,20,19) 100.2262 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 107.6834 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 101.4383 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -57.5424 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 68.5519 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -170.099 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 62.3471 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -171.5586 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -50.2094 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -177.4686 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -51.3743 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 69.9749 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -39.6489 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -160.6785 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 75.6895 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -165.2733 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 73.6971 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -49.9348 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 72.5176 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -48.512 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) -172.144 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -176.2135 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -55.3145 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 63.9274 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -51.2774 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 69.6217 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -171.1365 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 66.9195 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -172.1815 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -52.9396 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -173.6005 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 70.0664 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -52.4696 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,10) -90.7484 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,11) 130.6659 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 149.6435 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,11) 11.0578 calculate D2E/DX2 analytically ! ! D35 D(21,6,8,10) 28.5742 calculate D2E/DX2 analytically ! ! D36 D(21,6,8,11) -110.0114 calculate D2E/DX2 analytically ! ! D37 D(5,6,21,22) -168.1483 calculate D2E/DX2 analytically ! ! D38 D(7,6,21,22) -53.7473 calculate D2E/DX2 analytically ! ! D39 D(8,6,21,22) 67.9723 calculate D2E/DX2 analytically ! ! D40 D(6,8,11,12) 64.9144 calculate D2E/DX2 analytically ! ! D41 D(6,8,11,13) -174.777 calculate D2E/DX2 analytically ! ! D42 D(6,8,11,14) -53.8668 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,12) -72.5971 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,13) 47.7115 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,14) 168.6217 calculate D2E/DX2 analytically ! ! D46 D(5,19,20,9) -53.2756 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,23) -112.1725 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640598 -1.337560 -1.143108 2 1 0 1.175173 -2.311360 -1.002391 3 1 0 1.432601 -0.992010 -2.155178 4 1 0 2.718056 -1.439999 -1.023265 5 6 0 1.089873 -0.357148 -0.123686 6 6 0 -0.465026 -0.254568 -0.248993 7 1 0 -0.704482 -0.272301 -1.315572 8 6 0 -1.031098 0.995858 0.377487 9 1 0 0.096129 1.711410 0.482027 10 1 0 -1.303902 0.858117 1.422767 11 6 0 -1.988791 1.816889 -0.437250 12 1 0 -2.903323 1.247961 -0.631020 13 1 0 -2.262339 2.738676 0.073451 14 1 0 -1.554030 2.075515 -1.403454 15 6 0 1.540162 -0.701110 1.288778 16 1 0 1.096413 -0.042671 2.030950 17 1 0 1.264233 -1.727154 1.522930 18 1 0 2.623465 -0.603102 1.347891 19 8 0 1.582185 0.914707 -0.548623 20 8 0 1.262994 1.883693 0.390732 21 8 0 -0.965997 -1.445492 0.346105 22 8 0 -2.349676 -1.544156 0.018706 23 1 0 -2.759231 -1.415801 0.880065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088442 0.000000 3 H 1.089474 1.770839 0.000000 4 H 1.088932 1.772059 1.770400 0.000000 5 C 1.517804 2.144375 2.155800 2.152391 0.000000 6 C 2.531001 2.736467 2.788970 3.483784 1.563309 7 H 2.581458 2.790868 2.406252 3.628048 2.155806 8 C 3.859405 4.208252 4.054112 4.685260 2.565213 9 H 3.784530 4.421596 4.006181 4.367125 2.373467 10 H 4.480490 4.698169 4.869611 5.238373 3.098152 11 C 4.860170 5.231872 4.748380 5.753706 3.781921 12 H 5.253034 5.425938 5.112804 6.243307 4.333517 13 H 5.773096 6.202966 5.704156 6.593060 4.567309 14 H 4.682149 5.182092 4.346812 5.545638 3.813906 15 C 2.515795 2.824106 3.457893 2.697949 1.521882 16 H 3.470954 3.788709 4.305571 3.729675 2.177475 17 H 2.720513 2.593545 3.754632 2.946042 2.149107 18 H 2.776784 3.246463 3.720336 2.516291 2.139612 19 O 2.330136 3.283150 2.497792 2.657090 1.428481 20 O 3.587719 4.421196 3.844489 3.894037 2.305638 21 O 3.003955 2.674468 3.495045 3.930325 2.373141 22 O 4.161104 3.749107 4.397302 5.174791 3.641396 23 H 4.843330 4.452550 5.192664 5.798614 4.116292 6 7 8 9 10 6 C 0.000000 7 H 1.093272 0.000000 8 C 1.508800 2.140409 0.000000 9 H 2.171256 2.794181 1.339248 0.000000 10 H 2.176365 3.022524 1.089039 1.890287 0.000000 11 C 2.578417 2.604920 1.501687 2.281027 2.201813 12 H 2.889434 2.759476 2.141463 3.232703 2.632141 13 H 3.506254 3.663643 2.155413 2.604723 2.505146 14 H 2.819220 2.498339 2.147293 2.531924 3.087418 15 C 2.566109 3.464815 3.212714 2.925120 3.246204 16 H 2.771486 3.807252 2.887696 2.544903 2.634923 17 H 2.880721 3.748270 3.741040 3.777786 3.645405 18 H 3.494323 4.275359 4.105386 3.534701 4.191060 19 O 2.376564 2.688131 2.773719 1.976193 3.495580 20 O 2.822669 3.380939 2.459936 1.183043 2.950569 21 O 1.422467 2.050838 2.442419 3.333558 2.565150 22 O 2.299263 2.470744 2.884275 4.098212 2.972532 23 H 2.808311 3.217205 3.009173 4.253346 2.753762 11 12 13 14 15 11 C 0.000000 12 H 1.094347 0.000000 13 H 1.088731 1.769003 0.000000 14 H 1.090621 1.761275 1.767126 0.000000 15 C 4.666154 5.218147 5.269550 4.952957 0.000000 16 H 4.366745 4.974908 4.780054 4.827701 1.086865 17 H 5.194681 5.555118 5.872081 5.564767 1.087993 18 H 5.505996 6.155315 6.054978 5.674184 1.089333 19 O 3.684861 4.498625 4.300489 3.451675 2.447177 20 O 3.356206 4.336626 3.641378 3.345374 2.750367 21 O 3.507546 3.458713 4.388861 3.975454 2.779131 22 O 3.410976 2.919690 4.284072 3.969586 4.177876 23 H 3.574798 3.065904 4.261127 4.342379 4.377511 16 17 18 19 20 16 H 0.000000 17 H 1.767408 0.000000 18 H 1.764239 1.772468 0.000000 19 O 2.794056 3.372218 2.642872 0.000000 20 O 2.535536 3.784190 2.991853 1.386797 0.000000 21 O 3.010008 2.537356 3.820659 3.586685 4.006727 22 O 4.263698 3.918740 5.233016 4.671981 4.993991 23 H 4.251590 4.086377 5.463768 5.130332 5.225361 21 22 23 21 O 0.000000 22 O 1.425305 0.000000 23 H 1.871278 0.962367 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.654314 -1.321727 -1.135590 2 1 0 1.188727 -2.296649 -1.003445 3 1 0 1.455328 -0.971997 -2.148036 4 1 0 2.730730 -1.423486 -1.006185 5 6 0 1.093011 -0.346385 -0.117074 6 6 0 -0.460774 -0.244993 -0.256379 7 1 0 -0.690292 -0.258339 -1.325205 8 6 0 -1.034086 1.002056 0.370248 9 1 0 0.091295 1.718401 0.488374 10 1 0 -1.316428 0.859453 1.412339 11 6 0 -1.985116 1.825566 -0.449774 12 1 0 -2.897151 1.256470 -0.654510 13 1 0 -2.264461 2.744811 0.062370 14 1 0 -1.541698 2.088890 -1.410761 15 6 0 1.530557 -0.696004 1.298004 16 1 0 1.079173 -0.041304 2.038878 17 1 0 1.253650 -1.723366 1.525114 18 1 0 2.613150 -0.597047 1.367609 19 8 0 1.587780 0.927859 -0.531878 20 8 0 1.258757 1.892382 0.408678 21 8 0 -0.965876 -1.439059 0.328849 22 8 0 -2.346340 -1.537836 -0.011823 23 1 0 -2.764026 -1.413696 0.846243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5720411 1.1761878 0.8321748 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.2650820818 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.2492858843 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.137743346 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.12636141D+03 **** Warning!!: The largest beta MO coefficient is 0.12335529D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 1.00D+02 3.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.23D+01 4.09D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 1.00D+00 1.51D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 2.30D-02 1.67D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 3.27D-04 1.63D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 3.64D-06 1.30D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 4.20D-08 1.37D-05. 51 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 4.79D-10 1.42D-06. 6 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 4.98D-12 1.69D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 5.67D-14 1.53D-08. 1 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.72D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 544 with 72 vectors. Isotropic polarizability for W= 0.000000 100.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32794 -19.32309 -19.32134 -19.30963 -10.36382 Alpha occ. eigenvalues -- -10.35507 -10.31613 -10.29148 -10.28259 -10.27839 Alpha occ. eigenvalues -- -1.25285 -1.24799 -1.03917 -0.99883 -0.90918 Alpha occ. eigenvalues -- -0.86810 -0.80059 -0.79269 -0.70998 -0.68544 Alpha occ. eigenvalues -- -0.65173 -0.60372 -0.59177 -0.57806 -0.56530 Alpha occ. eigenvalues -- -0.54548 -0.53304 -0.51893 -0.51028 -0.49258 Alpha occ. eigenvalues -- -0.48099 -0.47640 -0.46876 -0.46023 -0.44631 Alpha occ. eigenvalues -- -0.42860 -0.41375 -0.40562 -0.37209 -0.35156 Alpha occ. eigenvalues -- -0.30802 Alpha virt. eigenvalues -- 0.02514 0.03520 0.03659 0.04039 0.05083 Alpha virt. eigenvalues -- 0.05336 0.05585 0.06094 0.06288 0.07604 Alpha virt. eigenvalues -- 0.07703 0.08067 0.08418 0.09072 0.10246 Alpha virt. eigenvalues -- 0.10861 0.10998 0.11320 0.11848 0.12387 Alpha virt. eigenvalues -- 0.12961 0.13279 0.13434 0.13738 0.13833 Alpha virt. eigenvalues -- 0.14479 0.14993 0.15144 0.15469 0.15721 Alpha virt. eigenvalues -- 0.16668 0.16717 0.17076 0.17768 0.18078 Alpha virt. eigenvalues -- 0.18539 0.19302 0.20068 0.20582 0.21325 Alpha virt. eigenvalues -- 0.21735 0.22212 0.22685 0.22923 0.23212 Alpha virt. eigenvalues -- 0.23620 0.24498 0.25123 0.25168 0.25549 Alpha virt. eigenvalues -- 0.25653 0.26224 0.27017 0.27195 0.27561 Alpha virt. eigenvalues -- 0.28003 0.28486 0.29138 0.29571 0.30160 Alpha virt. eigenvalues -- 0.30331 0.31190 0.31596 0.31903 0.32664 Alpha virt. eigenvalues -- 0.32852 0.33036 0.33509 0.34350 0.34944 Alpha virt. eigenvalues -- 0.35120 0.35602 0.36044 0.36535 0.37190 Alpha virt. eigenvalues -- 0.37320 0.37784 0.38318 0.38510 0.38982 Alpha virt. eigenvalues -- 0.39592 0.39889 0.40096 0.40661 0.40894 Alpha virt. eigenvalues -- 0.41549 0.41950 0.42356 0.42431 0.42772 Alpha virt. eigenvalues -- 0.43278 0.43638 0.44695 0.45105 0.45270 Alpha virt. eigenvalues -- 0.46075 0.46114 0.46676 0.46995 0.47547 Alpha virt. eigenvalues -- 0.47582 0.48428 0.48650 0.49111 0.49394 Alpha virt. eigenvalues -- 0.49632 0.50184 0.51039 0.51233 0.51777 Alpha virt. eigenvalues -- 0.52026 0.52884 0.53221 0.54023 0.54301 Alpha virt. eigenvalues -- 0.54675 0.55021 0.55644 0.56042 0.56281 Alpha virt. eigenvalues -- 0.57104 0.57639 0.58071 0.58332 0.58821 Alpha virt. eigenvalues -- 0.59652 0.59922 0.60437 0.61085 0.61554 Alpha virt. eigenvalues -- 0.62412 0.62775 0.63603 0.64389 0.64814 Alpha virt. eigenvalues -- 0.65986 0.66558 0.67219 0.67323 0.68515 Alpha virt. eigenvalues -- 0.68585 0.69652 0.70314 0.70493 0.71485 Alpha virt. eigenvalues -- 0.72426 0.72702 0.73299 0.74293 0.74668 Alpha virt. eigenvalues -- 0.74972 0.76309 0.76746 0.77460 0.78452 Alpha virt. eigenvalues -- 0.79054 0.79207 0.79721 0.80499 0.80633 Alpha virt. eigenvalues -- 0.81123 0.81623 0.82595 0.83232 0.83927 Alpha virt. eigenvalues -- 0.84490 0.84993 0.85156 0.85524 0.86723 Alpha virt. eigenvalues -- 0.87188 0.87561 0.88387 0.89008 0.89649 Alpha virt. eigenvalues -- 0.90019 0.90681 0.91347 0.91801 0.92046 Alpha virt. eigenvalues -- 0.92737 0.93418 0.93631 0.94238 0.94712 Alpha virt. eigenvalues -- 0.94772 0.95275 0.95868 0.97211 0.97465 Alpha virt. eigenvalues -- 0.97702 0.97995 0.98573 0.98771 1.00052 Alpha virt. eigenvalues -- 1.00685 1.01207 1.01973 1.02439 1.03075 Alpha virt. eigenvalues -- 1.04778 1.04879 1.05134 1.05541 1.05791 Alpha virt. eigenvalues -- 1.07529 1.07979 1.08741 1.09281 1.09989 Alpha virt. eigenvalues -- 1.10271 1.10628 1.10882 1.11790 1.12659 Alpha virt. eigenvalues -- 1.12892 1.13257 1.14021 1.14728 1.14927 Alpha virt. eigenvalues -- 1.15697 1.16201 1.16829 1.17688 1.18693 Alpha virt. eigenvalues -- 1.19135 1.20358 1.20469 1.20613 1.22302 Alpha virt. eigenvalues -- 1.22815 1.22971 1.24154 1.24491 1.24648 Alpha virt. eigenvalues -- 1.26171 1.26863 1.27469 1.27884 1.28869 Alpha virt. eigenvalues -- 1.29830 1.30313 1.31403 1.31600 1.32128 Alpha virt. eigenvalues -- 1.32749 1.34419 1.34939 1.35370 1.35914 Alpha virt. eigenvalues -- 1.36557 1.37238 1.38330 1.39432 1.39828 Alpha virt. eigenvalues -- 1.40295 1.40734 1.41920 1.42207 1.42817 Alpha virt. eigenvalues -- 1.43088 1.44605 1.44811 1.45460 1.45711 Alpha virt. eigenvalues -- 1.46812 1.47762 1.48106 1.49163 1.50031 Alpha virt. eigenvalues -- 1.50477 1.50840 1.51017 1.52227 1.52679 Alpha virt. eigenvalues -- 1.53634 1.54724 1.55279 1.55929 1.56466 Alpha virt. eigenvalues -- 1.56948 1.57954 1.58605 1.59275 1.59710 Alpha virt. eigenvalues -- 1.60378 1.60682 1.61711 1.62036 1.62521 Alpha virt. eigenvalues -- 1.63072 1.63895 1.64192 1.64807 1.65400 Alpha virt. eigenvalues -- 1.65902 1.66467 1.67141 1.67994 1.68782 Alpha virt. eigenvalues -- 1.69355 1.69526 1.70519 1.70704 1.71535 Alpha virt. eigenvalues -- 1.72639 1.73972 1.74543 1.74742 1.75992 Alpha virt. eigenvalues -- 1.76637 1.77077 1.78011 1.78572 1.79137 Alpha virt. eigenvalues -- 1.79775 1.80664 1.81308 1.81710 1.83725 Alpha virt. eigenvalues -- 1.83886 1.84763 1.85722 1.86214 1.87538 Alpha virt. eigenvalues -- 1.88255 1.88958 1.89572 1.90062 1.91154 Alpha virt. eigenvalues -- 1.91947 1.92610 1.93071 1.94052 1.95278 Alpha virt. eigenvalues -- 1.95542 1.95718 1.96355 1.97818 1.98883 Alpha virt. eigenvalues -- 1.99477 2.01458 2.02053 2.02873 2.03503 Alpha virt. eigenvalues -- 2.05303 2.06062 2.06652 2.08451 2.09002 Alpha virt. eigenvalues -- 2.09929 2.10595 2.11695 2.11789 2.13045 Alpha virt. eigenvalues -- 2.13846 2.14572 2.14921 2.15862 2.17604 Alpha virt. eigenvalues -- 2.18410 2.19021 2.20048 2.20866 2.21866 Alpha virt. eigenvalues -- 2.22500 2.23308 2.23352 2.25140 2.25162 Alpha virt. eigenvalues -- 2.27014 2.27861 2.28384 2.29469 2.30426 Alpha virt. eigenvalues -- 2.33151 2.33697 2.34249 2.36138 2.37590 Alpha virt. eigenvalues -- 2.37684 2.38642 2.40459 2.41147 2.42399 Alpha virt. eigenvalues -- 2.42739 2.43717 2.44397 2.46355 2.48477 Alpha virt. eigenvalues -- 2.48808 2.50220 2.51468 2.52860 2.54642 Alpha virt. eigenvalues -- 2.55544 2.57824 2.59649 2.60771 2.61417 Alpha virt. eigenvalues -- 2.64361 2.65803 2.67938 2.69393 2.70761 Alpha virt. eigenvalues -- 2.71706 2.72211 2.74061 2.75045 2.76012 Alpha virt. eigenvalues -- 2.76724 2.79357 2.81752 2.83735 2.85390 Alpha virt. eigenvalues -- 2.86343 2.88081 2.89910 2.92312 2.93088 Alpha virt. eigenvalues -- 2.94459 2.95491 2.95909 2.97282 2.99992 Alpha virt. eigenvalues -- 3.00361 3.02934 3.06033 3.07382 3.08209 Alpha virt. eigenvalues -- 3.12096 3.12814 3.14447 3.15776 3.17877 Alpha virt. eigenvalues -- 3.20014 3.22179 3.24328 3.24691 3.25074 Alpha virt. eigenvalues -- 3.27635 3.28124 3.29385 3.31114 3.33222 Alpha virt. eigenvalues -- 3.34404 3.35110 3.38464 3.39305 3.40397 Alpha virt. eigenvalues -- 3.41637 3.42643 3.44318 3.44666 3.44891 Alpha virt. eigenvalues -- 3.46017 3.46813 3.48152 3.48556 3.51047 Alpha virt. eigenvalues -- 3.51636 3.52531 3.53687 3.54296 3.55300 Alpha virt. eigenvalues -- 3.56370 3.58359 3.59709 3.61877 3.62008 Alpha virt. eigenvalues -- 3.62164 3.62900 3.63454 3.64872 3.66443 Alpha virt. eigenvalues -- 3.66897 3.68038 3.68426 3.70612 3.71660 Alpha virt. eigenvalues -- 3.71998 3.72818 3.73352 3.73938 3.75436 Alpha virt. eigenvalues -- 3.75852 3.76747 3.78594 3.80598 3.82303 Alpha virt. eigenvalues -- 3.82801 3.84248 3.84909 3.85544 3.86627 Alpha virt. eigenvalues -- 3.89603 3.90386 3.91732 3.93033 3.93128 Alpha virt. eigenvalues -- 3.93773 3.94522 3.95547 3.96727 3.97945 Alpha virt. eigenvalues -- 3.99654 4.00934 4.01451 4.02820 4.03257 Alpha virt. eigenvalues -- 4.04210 4.05675 4.06420 4.07389 4.09714 Alpha virt. eigenvalues -- 4.11292 4.11856 4.13373 4.13972 4.14651 Alpha virt. eigenvalues -- 4.15607 4.17314 4.19402 4.19664 4.20267 Alpha virt. eigenvalues -- 4.21395 4.21825 4.23135 4.25621 4.26466 Alpha virt. eigenvalues -- 4.26762 4.28452 4.28942 4.29358 4.32263 Alpha virt. eigenvalues -- 4.32997 4.33656 4.35489 4.37063 4.39412 Alpha virt. eigenvalues -- 4.39991 4.41918 4.42444 4.44112 4.46126 Alpha virt. eigenvalues -- 4.47215 4.48172 4.49332 4.51642 4.52605 Alpha virt. eigenvalues -- 4.54947 4.55514 4.57432 4.58126 4.58621 Alpha virt. eigenvalues -- 4.58931 4.60602 4.61047 4.62129 4.64278 Alpha virt. eigenvalues -- 4.64555 4.65963 4.66571 4.67544 4.69209 Alpha virt. eigenvalues -- 4.70765 4.71581 4.73019 4.74320 4.76596 Alpha virt. eigenvalues -- 4.78020 4.78671 4.82128 4.83586 4.85098 Alpha virt. eigenvalues -- 4.85835 4.88457 4.89821 4.90344 4.91748 Alpha virt. eigenvalues -- 4.93327 4.94649 4.96097 4.98539 4.99896 Alpha virt. eigenvalues -- 5.02691 5.03921 5.04667 5.05549 5.06038 Alpha virt. eigenvalues -- 5.06784 5.08334 5.09442 5.10547 5.11710 Alpha virt. eigenvalues -- 5.13236 5.14190 5.16233 5.17073 5.17107 Alpha virt. eigenvalues -- 5.19007 5.21021 5.21338 5.23744 5.24653 Alpha virt. eigenvalues -- 5.25844 5.27066 5.28501 5.31420 5.32442 Alpha virt. eigenvalues -- 5.33259 5.35176 5.37403 5.39692 5.40268 Alpha virt. eigenvalues -- 5.40588 5.42819 5.43731 5.46050 5.46762 Alpha virt. eigenvalues -- 5.50889 5.51609 5.51833 5.54898 5.58060 Alpha virt. eigenvalues -- 5.59427 5.62186 5.63565 5.65593 5.67352 Alpha virt. eigenvalues -- 5.71386 5.75297 5.79020 5.80869 5.84843 Alpha virt. eigenvalues -- 5.85456 5.86272 5.89147 5.90864 5.94001 Alpha virt. eigenvalues -- 5.94881 5.97118 5.98358 6.01619 6.04673 Alpha virt. eigenvalues -- 6.05394 6.08716 6.12205 6.13485 6.18347 Alpha virt. eigenvalues -- 6.19551 6.28918 6.33385 6.35329 6.37251 Alpha virt. eigenvalues -- 6.41252 6.43797 6.46886 6.50330 6.53009 Alpha virt. eigenvalues -- 6.53474 6.58044 6.59005 6.60482 6.63589 Alpha virt. eigenvalues -- 6.65638 6.67466 6.68198 6.70979 6.73361 Alpha virt. eigenvalues -- 6.74505 6.77061 6.77897 6.79639 6.82577 Alpha virt. eigenvalues -- 6.87723 6.92641 6.94705 6.95222 6.97239 Alpha virt. eigenvalues -- 7.00205 7.03944 7.06540 7.09124 7.09692 Alpha virt. eigenvalues -- 7.11609 7.14148 7.15917 7.18570 7.20873 Alpha virt. eigenvalues -- 7.22920 7.26596 7.33877 7.39479 7.43855 Alpha virt. eigenvalues -- 7.48507 7.51957 7.58411 7.61724 7.64020 Alpha virt. eigenvalues -- 7.78868 7.87268 7.89750 8.03713 8.10401 Alpha virt. eigenvalues -- 8.24563 8.39392 8.51067 14.59847 15.38172 Alpha virt. eigenvalues -- 15.93380 16.09023 17.36429 17.75208 18.15673 Alpha virt. eigenvalues -- 18.58710 18.89319 19.69799 Beta occ. eigenvalues -- -19.32701 -19.32308 -19.31961 -19.29873 -10.36346 Beta occ. eigenvalues -- -10.35525 -10.30882 -10.29161 -10.28261 -10.27834 Beta occ. eigenvalues -- -1.25020 -1.23623 -1.03667 -0.98244 -0.89707 Beta occ. eigenvalues -- -0.86166 -0.80006 -0.79017 -0.69770 -0.67565 Beta occ. eigenvalues -- -0.65058 -0.59362 -0.58484 -0.57240 -0.55897 Beta occ. eigenvalues -- -0.53508 -0.52776 -0.51229 -0.49729 -0.49040 Beta occ. eigenvalues -- -0.47796 -0.47460 -0.46556 -0.45579 -0.43498 Beta occ. eigenvalues -- -0.42143 -0.40750 -0.39387 -0.36586 -0.33448 Beta virt. eigenvalues -- -0.04908 0.02587 0.03547 0.03740 0.04097 Beta virt. eigenvalues -- 0.05158 0.05373 0.05638 0.06172 0.06416 Beta virt. eigenvalues -- 0.07634 0.07777 0.08153 0.08494 0.09191 Beta virt. eigenvalues -- 0.10368 0.10957 0.11076 0.11397 0.11931 Beta virt. eigenvalues -- 0.12439 0.13024 0.13360 0.13546 0.13854 Beta virt. eigenvalues -- 0.14102 0.14619 0.15050 0.15221 0.15596 Beta virt. eigenvalues -- 0.15764 0.16779 0.16857 0.17153 0.17853 Beta virt. eigenvalues -- 0.18151 0.18683 0.19417 0.20223 0.20838 Beta virt. eigenvalues -- 0.21385 0.21963 0.22370 0.22873 0.23031 Beta virt. eigenvalues -- 0.23327 0.23768 0.24630 0.25204 0.25412 Beta virt. eigenvalues -- 0.25656 0.25735 0.26371 0.27160 0.27325 Beta virt. eigenvalues -- 0.27647 0.28211 0.28630 0.29223 0.29633 Beta virt. eigenvalues -- 0.30298 0.30542 0.31380 0.31804 0.32039 Beta virt. eigenvalues -- 0.32810 0.32936 0.33114 0.33582 0.34444 Beta virt. eigenvalues -- 0.35076 0.35221 0.35740 0.36144 0.36697 Beta virt. eigenvalues -- 0.37304 0.37393 0.37831 0.38544 0.38623 Beta virt. eigenvalues -- 0.39123 0.39724 0.39982 0.40248 0.40866 Beta virt. eigenvalues -- 0.41003 0.41600 0.42020 0.42553 0.42591 Beta virt. eigenvalues -- 0.43102 0.43351 0.43725 0.44763 0.45164 Beta virt. eigenvalues -- 0.45393 0.46166 0.46330 0.46737 0.47199 Beta virt. eigenvalues -- 0.47654 0.47675 0.48518 0.48848 0.49265 Beta virt. eigenvalues -- 0.49494 0.49781 0.50301 0.51084 0.51360 Beta virt. eigenvalues -- 0.51867 0.52168 0.52923 0.53296 0.54151 Beta virt. eigenvalues -- 0.54395 0.54765 0.55523 0.55778 0.56099 Beta virt. eigenvalues -- 0.56726 0.57211 0.57717 0.58298 0.58436 Beta virt. eigenvalues -- 0.58869 0.59725 0.59997 0.60504 0.61124 Beta virt. eigenvalues -- 0.61631 0.62461 0.63091 0.63758 0.64471 Beta virt. eigenvalues -- 0.64901 0.66026 0.66610 0.67254 0.67365 Beta virt. eigenvalues -- 0.68610 0.68666 0.69764 0.70383 0.70528 Beta virt. eigenvalues -- 0.71569 0.72476 0.72740 0.73395 0.74341 Beta virt. eigenvalues -- 0.74729 0.75060 0.76398 0.76821 0.77490 Beta virt. eigenvalues -- 0.78592 0.79120 0.79264 0.79833 0.80595 Beta virt. eigenvalues -- 0.80691 0.81212 0.81669 0.82723 0.83334 Beta virt. eigenvalues -- 0.83998 0.84633 0.85079 0.85236 0.85643 Beta virt. eigenvalues -- 0.86770 0.87283 0.87640 0.88456 0.89115 Beta virt. eigenvalues -- 0.89716 0.90092 0.90782 0.91386 0.91901 Beta virt. eigenvalues -- 0.92113 0.92791 0.93514 0.93782 0.94312 Beta virt. eigenvalues -- 0.94779 0.94873 0.95348 0.96011 0.97275 Beta virt. eigenvalues -- 0.97541 0.97829 0.98083 0.98669 0.98880 Beta virt. eigenvalues -- 1.00186 1.00790 1.01251 1.02119 1.02571 Beta virt. eigenvalues -- 1.03129 1.04856 1.05034 1.05287 1.05654 Beta virt. eigenvalues -- 1.05899 1.07579 1.08127 1.08830 1.09345 Beta virt. eigenvalues -- 1.10022 1.10348 1.10732 1.10935 1.11890 Beta virt. eigenvalues -- 1.12707 1.13011 1.13286 1.14091 1.14875 Beta virt. eigenvalues -- 1.15089 1.15749 1.16258 1.16891 1.17741 Beta virt. eigenvalues -- 1.18743 1.19232 1.20472 1.20547 1.20726 Beta virt. eigenvalues -- 1.22418 1.22819 1.23033 1.24195 1.24619 Beta virt. eigenvalues -- 1.24670 1.26359 1.26870 1.27498 1.27925 Beta virt. eigenvalues -- 1.28941 1.29891 1.30363 1.31474 1.31726 Beta virt. eigenvalues -- 1.32184 1.32786 1.34462 1.35105 1.35444 Beta virt. eigenvalues -- 1.35991 1.36613 1.37297 1.38395 1.39488 Beta virt. eigenvalues -- 1.39871 1.40449 1.40787 1.42000 1.42246 Beta virt. eigenvalues -- 1.42907 1.43167 1.44674 1.44917 1.45525 Beta virt. eigenvalues -- 1.45768 1.46903 1.47838 1.48157 1.49292 Beta virt. eigenvalues -- 1.50092 1.50658 1.50923 1.51325 1.52268 Beta virt. eigenvalues -- 1.52747 1.53764 1.54821 1.55403 1.56027 Beta virt. eigenvalues -- 1.56618 1.56993 1.58039 1.58703 1.59376 Beta virt. eigenvalues -- 1.59798 1.60554 1.60792 1.61802 1.62157 Beta virt. eigenvalues -- 1.62617 1.63148 1.64001 1.64262 1.64879 Beta virt. eigenvalues -- 1.65513 1.66014 1.66542 1.67309 1.68108 Beta virt. eigenvalues -- 1.68841 1.69518 1.69587 1.70610 1.70825 Beta virt. eigenvalues -- 1.71691 1.72711 1.74191 1.74683 1.74866 Beta virt. eigenvalues -- 1.76223 1.76717 1.77203 1.78296 1.78709 Beta virt. eigenvalues -- 1.79296 1.79875 1.80745 1.81413 1.82026 Beta virt. eigenvalues -- 1.83889 1.84054 1.84986 1.85822 1.86409 Beta virt. eigenvalues -- 1.87683 1.88389 1.89107 1.89703 1.90250 Beta virt. eigenvalues -- 1.91333 1.92158 1.92699 1.93276 1.94188 Beta virt. eigenvalues -- 1.95467 1.95669 1.95891 1.96436 1.97890 Beta virt. eigenvalues -- 1.99111 1.99644 2.01652 2.02344 2.02940 Beta virt. eigenvalues -- 2.03629 2.05468 2.06233 2.06855 2.08660 Beta virt. eigenvalues -- 2.09125 2.10036 2.10697 2.11790 2.11938 Beta virt. eigenvalues -- 2.13141 2.14198 2.14714 2.15072 2.16039 Beta virt. eigenvalues -- 2.17690 2.18577 2.19134 2.20156 2.20970 Beta virt. eigenvalues -- 2.21984 2.22644 2.23449 2.23591 2.25264 Beta virt. eigenvalues -- 2.25583 2.27134 2.27997 2.28630 2.29738 Beta virt. eigenvalues -- 2.30589 2.33322 2.34126 2.34539 2.36317 Beta virt. eigenvalues -- 2.37803 2.37852 2.38748 2.40644 2.41379 Beta virt. eigenvalues -- 2.42564 2.43059 2.43887 2.44556 2.46522 Beta virt. eigenvalues -- 2.48725 2.49025 2.50585 2.51783 2.53069 Beta virt. eigenvalues -- 2.54741 2.55833 2.58114 2.59875 2.61106 Beta virt. eigenvalues -- 2.61688 2.64600 2.66340 2.68163 2.69569 Beta virt. eigenvalues -- 2.70995 2.71832 2.72390 2.74236 2.75227 Beta virt. eigenvalues -- 2.76197 2.76925 2.79683 2.82099 2.83930 Beta virt. eigenvalues -- 2.85574 2.86591 2.88216 2.90190 2.92541 Beta virt. eigenvalues -- 2.93426 2.94963 2.95660 2.96156 2.97721 Beta virt. eigenvalues -- 3.00187 3.00925 3.03040 3.06153 3.07593 Beta virt. eigenvalues -- 3.08629 3.12371 3.13001 3.14721 3.15969 Beta virt. eigenvalues -- 3.17964 3.20268 3.22557 3.24514 3.25120 Beta virt. eigenvalues -- 3.25234 3.27844 3.28294 3.29548 3.31275 Beta virt. eigenvalues -- 3.33446 3.34778 3.35294 3.38728 3.39534 Beta virt. eigenvalues -- 3.41008 3.41882 3.42900 3.44447 3.44884 Beta virt. eigenvalues -- 3.45164 3.46167 3.47078 3.48377 3.48842 Beta virt. eigenvalues -- 3.51378 3.51797 3.52708 3.53823 3.54492 Beta virt. eigenvalues -- 3.55583 3.56624 3.58553 3.59961 3.61979 Beta virt. eigenvalues -- 3.62198 3.62469 3.63195 3.63668 3.65160 Beta virt. eigenvalues -- 3.66755 3.67203 3.68293 3.68835 3.70781 Beta virt. eigenvalues -- 3.71943 3.72260 3.72930 3.73772 3.74043 Beta virt. eigenvalues -- 3.75721 3.76036 3.76905 3.78950 3.80745 Beta virt. eigenvalues -- 3.82447 3.83004 3.84754 3.85075 3.86178 Beta virt. eigenvalues -- 3.86735 3.89922 3.90692 3.91843 3.93262 Beta virt. eigenvalues -- 3.93352 3.94116 3.94682 3.95790 3.96900 Beta virt. eigenvalues -- 3.98265 3.99862 4.01317 4.01747 4.03045 Beta virt. eigenvalues -- 4.03540 4.04504 4.05828 4.06623 4.07549 Beta virt. eigenvalues -- 4.09935 4.11563 4.12157 4.13685 4.14133 Beta virt. eigenvalues -- 4.14839 4.15822 4.17452 4.19571 4.19947 Beta virt. eigenvalues -- 4.20565 4.21665 4.22150 4.23383 4.25992 Beta virt. eigenvalues -- 4.26702 4.27089 4.28584 4.29174 4.29542 Beta virt. eigenvalues -- 4.32780 4.33253 4.33861 4.35732 4.37218 Beta virt. eigenvalues -- 4.39819 4.40212 4.42174 4.42917 4.44210 Beta virt. eigenvalues -- 4.46409 4.47308 4.48305 4.49650 4.51781 Beta virt. eigenvalues -- 4.52721 4.55189 4.55655 4.57530 4.58345 Beta virt. eigenvalues -- 4.58818 4.59111 4.60788 4.61215 4.62565 Beta virt. eigenvalues -- 4.64398 4.64796 4.66365 4.66710 4.67667 Beta virt. eigenvalues -- 4.69485 4.70845 4.71724 4.73143 4.74449 Beta virt. eigenvalues -- 4.76891 4.78281 4.78945 4.82305 4.83802 Beta virt. eigenvalues -- 4.85345 4.86057 4.88697 4.89991 4.90493 Beta virt. eigenvalues -- 4.92191 4.93543 4.94775 4.96289 4.98703 Beta virt. eigenvalues -- 5.00148 5.02798 5.04072 5.04941 5.05758 Beta virt. eigenvalues -- 5.06159 5.07199 5.08484 5.09734 5.10686 Beta virt. eigenvalues -- 5.11809 5.13346 5.14402 5.16386 5.17206 Beta virt. eigenvalues -- 5.17309 5.19300 5.21097 5.21594 5.23923 Beta virt. eigenvalues -- 5.24814 5.26012 5.27227 5.28616 5.31668 Beta virt. eigenvalues -- 5.32671 5.33448 5.35336 5.37559 5.40004 Beta virt. eigenvalues -- 5.40531 5.40740 5.43015 5.43896 5.46162 Beta virt. eigenvalues -- 5.46964 5.50987 5.51926 5.52050 5.55052 Beta virt. eigenvalues -- 5.58300 5.59502 5.62318 5.63862 5.65903 Beta virt. eigenvalues -- 5.67582 5.71766 5.75666 5.79436 5.81456 Beta virt. eigenvalues -- 5.85370 5.85760 5.86607 5.89415 5.91358 Beta virt. eigenvalues -- 5.94183 5.94954 5.97239 5.98576 6.01934 Beta virt. eigenvalues -- 6.04758 6.05584 6.08896 6.12371 6.13679 Beta virt. eigenvalues -- 6.18602 6.19660 6.29537 6.33514 6.35529 Beta virt. eigenvalues -- 6.38029 6.41676 6.44136 6.47467 6.50857 Beta virt. eigenvalues -- 6.53165 6.54064 6.58304 6.59256 6.60544 Beta virt. eigenvalues -- 6.63773 6.66049 6.68326 6.68579 6.71335 Beta virt. eigenvalues -- 6.73748 6.75616 6.77337 6.78675 6.79944 Beta virt. eigenvalues -- 6.82832 6.87945 6.92691 6.94859 6.96216 Beta virt. eigenvalues -- 6.98231 7.00426 7.04171 7.06884 7.09896 Beta virt. eigenvalues -- 7.10927 7.11923 7.14761 7.17003 7.19665 Beta virt. eigenvalues -- 7.21228 7.23854 7.29206 7.34127 7.39681 Beta virt. eigenvalues -- 7.45086 7.49159 7.52810 7.59542 7.62385 Beta virt. eigenvalues -- 7.65633 7.79175 7.87538 7.90686 8.06078 Beta virt. eigenvalues -- 8.11754 8.24680 8.39480 8.51576 14.61225 Beta virt. eigenvalues -- 15.38270 15.93433 16.09263 17.36851 17.75282 Beta virt. eigenvalues -- 18.15714 18.58831 18.89847 19.69815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.231230 0.449701 0.477942 0.419769 -0.884678 0.027813 2 H 0.449701 0.395280 -0.003565 -0.016143 -0.069262 -0.012051 3 H 0.477942 -0.003565 0.469050 -0.017249 -0.044387 -0.108762 4 H 0.419769 -0.016143 -0.017249 0.411090 -0.062916 0.017598 5 C -0.884678 -0.069262 -0.044387 -0.062916 7.473172 -1.132816 6 C 0.027813 -0.012051 -0.108762 0.017598 -1.132816 7.146636 7 H -0.102148 -0.013860 -0.057667 0.008009 -0.216009 0.665556 8 C -0.043779 0.010235 0.018183 -0.008709 0.264648 -0.554878 9 H 0.002866 0.001150 -0.001213 -0.000207 -0.015748 0.054257 10 H -0.003734 0.000592 0.003097 -0.001092 0.053331 -0.458552 11 C 0.000574 0.000404 0.002635 -0.000079 -0.025329 -0.020558 12 H 0.001127 0.000129 0.000071 0.000052 -0.003357 -0.024139 13 H 0.001644 0.000028 -0.000052 0.000029 -0.016730 0.037230 14 H -0.002171 -0.000084 -0.000071 0.000031 0.022182 -0.036482 15 C -0.182017 -0.021406 0.006270 -0.025549 -0.601158 0.007595 16 H 0.029449 -0.002523 0.004832 0.001660 -0.105721 -0.007816 17 H -0.036197 0.002633 -0.002689 -0.004288 0.097471 -0.002609 18 H -0.030713 -0.000647 -0.004357 -0.004500 -0.111479 0.011229 19 O 0.042556 0.000347 0.015732 0.003957 -0.707320 0.204789 20 O 0.005501 0.002309 -0.005547 -0.000487 -0.081266 0.168564 21 O 0.005106 0.001668 -0.014111 0.009358 0.073688 -0.387270 22 O -0.004986 -0.004548 -0.006449 0.000778 -0.001437 -0.095361 23 H -0.001047 -0.000191 0.000036 -0.000120 0.005302 -0.058150 7 8 9 10 11 12 1 C -0.102148 -0.043779 0.002866 -0.003734 0.000574 0.001127 2 H -0.013860 0.010235 0.001150 0.000592 0.000404 0.000129 3 H -0.057667 0.018183 -0.001213 0.003097 0.002635 0.000071 4 H 0.008009 -0.008709 -0.000207 -0.001092 -0.000079 0.000052 5 C -0.216009 0.264648 -0.015748 0.053331 -0.025329 -0.003357 6 C 0.665556 -0.554878 0.054257 -0.458552 -0.020558 -0.024139 7 H 0.731428 -0.278473 0.006231 -0.021343 -0.019487 -0.009093 8 C -0.278473 6.873440 0.098097 0.487862 -0.165695 -0.011855 9 H 0.006231 0.098097 0.413423 -0.029765 -0.020488 0.001872 10 H -0.021343 0.487862 -0.029765 0.776031 -0.133480 0.000351 11 C -0.019487 -0.165695 -0.020488 -0.133480 6.160012 0.402516 12 H -0.009093 -0.011855 0.001872 0.000351 0.402516 0.336395 13 H 0.005779 -0.087853 -0.002020 -0.057348 0.509625 -0.001554 14 H -0.000287 0.046594 -0.018919 0.011611 0.337924 0.000595 15 C 0.032134 -0.081823 -0.013202 -0.000509 -0.006942 -0.000265 16 H -0.002880 -0.001214 -0.005966 -0.008709 -0.003670 -0.000180 17 H 0.002357 0.002794 -0.000665 -0.005306 0.001260 -0.000146 18 H 0.000903 -0.000408 -0.000279 -0.001623 -0.000434 0.000057 19 O 0.016778 0.069047 0.038090 0.017886 0.003908 0.000539 20 O 0.013108 -0.307341 0.040434 -0.058997 0.012688 0.000753 21 O -0.095065 0.114671 -0.000996 0.078453 -0.002245 0.001371 22 O 0.004672 -0.057016 0.006651 -0.032969 0.002990 0.006048 23 H -0.006544 0.034831 0.000910 0.016627 0.006089 0.003239 13 14 15 16 17 18 1 C 0.001644 -0.002171 -0.182017 0.029449 -0.036197 -0.030713 2 H 0.000028 -0.000084 -0.021406 -0.002523 0.002633 -0.000647 3 H -0.000052 -0.000071 0.006270 0.004832 -0.002689 -0.004357 4 H 0.000029 0.000031 -0.025549 0.001660 -0.004288 -0.004500 5 C -0.016730 0.022182 -0.601158 -0.105721 0.097471 -0.111479 6 C 0.037230 -0.036482 0.007595 -0.007816 -0.002609 0.011229 7 H 0.005779 -0.000287 0.032134 -0.002880 0.002357 0.000903 8 C -0.087853 0.046594 -0.081823 -0.001214 0.002794 -0.000408 9 H -0.002020 -0.018919 -0.013202 -0.005966 -0.000665 -0.000279 10 H -0.057348 0.011611 -0.000509 -0.008709 -0.005306 -0.001623 11 C 0.509625 0.337924 -0.006942 -0.003670 0.001260 -0.000434 12 H -0.001554 0.000595 -0.000265 -0.000180 -0.000146 0.000057 13 H 0.436741 -0.016172 0.001302 0.000412 0.000109 -0.000205 14 H -0.016172 0.372858 -0.004187 -0.001094 0.000044 -0.000149 15 C 0.001302 -0.004187 6.889770 0.431092 0.327856 0.493597 16 H 0.000412 -0.001094 0.431092 0.396868 -0.024773 0.002064 17 H 0.000109 0.000044 0.327856 -0.024773 0.399687 -0.000385 18 H -0.000205 -0.000149 0.493597 0.002064 -0.000385 0.403867 19 O 0.001205 0.003492 0.109630 -0.003255 -0.012339 -0.002872 20 O -0.001026 -0.001133 -0.058600 0.017640 -0.003834 0.011502 21 O -0.004629 0.003369 0.017538 0.007530 -0.006972 0.004635 22 O 0.002399 -0.003654 -0.004188 -0.004285 -0.002778 -0.000743 23 H 0.000618 -0.000971 0.002238 -0.000938 0.000734 -0.000013 19 20 21 22 23 1 C 0.042556 0.005501 0.005106 -0.004986 -0.001047 2 H 0.000347 0.002309 0.001668 -0.004548 -0.000191 3 H 0.015732 -0.005547 -0.014111 -0.006449 0.000036 4 H 0.003957 -0.000487 0.009358 0.000778 -0.000120 5 C -0.707320 -0.081266 0.073688 -0.001437 0.005302 6 C 0.204789 0.168564 -0.387270 -0.095361 -0.058150 7 H 0.016778 0.013108 -0.095065 0.004672 -0.006544 8 C 0.069047 -0.307341 0.114671 -0.057016 0.034831 9 H 0.038090 0.040434 -0.000996 0.006651 0.000910 10 H 0.017886 -0.058997 0.078453 -0.032969 0.016627 11 C 0.003908 0.012688 -0.002245 0.002990 0.006089 12 H 0.000539 0.000753 0.001371 0.006048 0.003239 13 H 0.001205 -0.001026 -0.004629 0.002399 0.000618 14 H 0.003492 -0.001133 0.003369 -0.003654 -0.000971 15 C 0.109630 -0.058600 0.017538 -0.004188 0.002238 16 H -0.003255 0.017640 0.007530 -0.004285 -0.000938 17 H -0.012339 -0.003834 -0.006972 -0.002778 0.000734 18 H -0.002872 0.011502 0.004635 -0.000743 -0.000013 19 O 9.113891 -0.304786 0.009587 -0.000542 0.000165 20 O -0.304786 9.138596 0.002347 -0.000842 -0.000449 21 O 0.009587 0.002347 8.918320 -0.185367 0.024995 22 O -0.000542 -0.000842 -0.185367 8.552122 0.191835 23 H 0.000165 -0.000449 0.024995 0.191835 0.613451 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014535 -0.002382 0.000163 0.001586 -0.025518 0.010348 2 H -0.002382 0.001175 0.001131 -0.001549 0.008146 -0.005415 3 H 0.000163 0.001131 0.000272 -0.001067 0.001446 -0.000217 4 H 0.001586 -0.001549 -0.001067 0.002211 -0.010320 0.005555 5 C -0.025518 0.008146 0.001446 -0.010320 0.127461 -0.058542 6 C 0.010348 -0.005415 -0.000217 0.005555 -0.058542 0.086538 7 H 0.003515 -0.000980 -0.001407 0.001004 -0.033141 0.039886 8 C -0.011186 0.001292 0.000038 -0.001785 0.052346 -0.132943 9 H -0.000948 -0.000049 -0.000305 -0.000079 -0.005056 -0.002656 10 H -0.001870 0.000142 0.000006 -0.000202 0.005154 -0.020985 11 C 0.000407 -0.000071 0.000221 0.000082 0.001527 0.009210 12 H -0.000088 -0.000019 0.000006 0.000000 0.000123 0.001392 13 H 0.000283 -0.000002 0.000027 0.000023 0.000538 0.001591 14 H -0.000351 0.000045 -0.000004 -0.000062 0.001310 -0.001496 15 C 0.002988 -0.000406 -0.000861 0.001074 -0.015546 0.031479 16 H 0.000814 -0.000096 0.000012 0.000267 -0.007634 0.002507 17 H 0.000694 -0.000253 -0.000008 0.000175 0.000324 -0.001249 18 H -0.000441 -0.000061 -0.000051 -0.000064 0.000120 0.002065 19 O 0.004044 -0.000817 -0.000923 0.003466 -0.008833 -0.015084 20 O 0.005681 -0.000544 0.000303 0.000493 -0.005771 0.048362 21 O -0.000329 0.000484 0.000015 -0.000433 0.000778 -0.022343 22 O 0.000195 0.000030 -0.000035 0.000016 -0.000048 0.003159 23 H -0.000059 -0.000016 -0.000001 0.000003 0.000434 -0.000525 7 8 9 10 11 12 1 C 0.003515 -0.011186 -0.000948 -0.001870 0.000407 -0.000088 2 H -0.000980 0.001292 -0.000049 0.000142 -0.000071 -0.000019 3 H -0.001407 0.000038 -0.000305 0.000006 0.000221 0.000006 4 H 0.001004 -0.001785 -0.000079 -0.000202 0.000082 0.000000 5 C -0.033141 0.052346 -0.005056 0.005154 0.001527 0.000123 6 C 0.039886 -0.132943 -0.002656 -0.020985 0.009210 0.001392 7 H 0.022343 -0.027482 0.000121 -0.006732 -0.000956 -0.000940 8 C -0.027482 0.811523 0.006619 0.046811 -0.012239 -0.007815 9 H 0.000121 0.006619 -0.091131 -0.003111 0.003421 -0.001197 10 H -0.006732 0.046811 -0.003111 -0.014737 0.005433 0.001972 11 C -0.000956 -0.012239 0.003421 0.005433 -0.016385 0.014105 12 H -0.000940 -0.007815 -0.001197 0.001972 0.014105 0.016595 13 H 0.001287 -0.006647 0.003392 -0.001996 -0.003208 -0.002236 14 H -0.000240 0.004071 0.000070 -0.000054 0.000520 0.000292 15 C 0.004086 -0.028728 -0.001110 -0.002817 0.001771 -0.000010 16 H 0.000464 -0.000960 -0.000275 -0.000554 0.000179 -0.000060 17 H 0.000011 -0.000530 0.000400 -0.000106 -0.000051 -0.000002 18 H 0.000118 -0.000083 -0.000429 -0.000041 0.000048 0.000007 19 O -0.005400 0.043090 0.002794 0.001455 -0.004098 -0.000068 20 O 0.014448 -0.161631 -0.039091 -0.010518 0.004870 0.000174 21 O -0.005486 0.008950 -0.001788 0.006222 -0.000151 0.000132 22 O -0.000761 0.000748 0.000281 -0.001085 0.000240 -0.000414 23 H -0.000663 -0.001385 -0.000058 0.000019 0.000516 0.000145 13 14 15 16 17 18 1 C 0.000283 -0.000351 0.002988 0.000814 0.000694 -0.000441 2 H -0.000002 0.000045 -0.000406 -0.000096 -0.000253 -0.000061 3 H 0.000027 -0.000004 -0.000861 0.000012 -0.000008 -0.000051 4 H 0.000023 -0.000062 0.001074 0.000267 0.000175 -0.000064 5 C 0.000538 0.001310 -0.015546 -0.007634 0.000324 0.000120 6 C 0.001591 -0.001496 0.031479 0.002507 -0.001249 0.002065 7 H 0.001287 -0.000240 0.004086 0.000464 0.000011 0.000118 8 C -0.006647 0.004071 -0.028728 -0.000960 -0.000530 -0.000083 9 H 0.003392 0.000070 -0.001110 -0.000275 0.000400 -0.000429 10 H -0.001996 -0.000054 -0.002817 -0.000554 -0.000106 -0.000041 11 C -0.003208 0.000520 0.001771 0.000179 -0.000051 0.000048 12 H -0.002236 0.000292 -0.000010 -0.000060 -0.000002 0.000007 13 H 0.003379 0.001800 0.000220 0.000142 -0.000024 -0.000013 14 H 0.001800 0.003067 -0.000113 -0.000052 0.000018 -0.000003 15 C 0.000220 -0.000113 0.001418 0.004120 0.000874 -0.001366 16 H 0.000142 -0.000052 0.004120 0.003863 -0.000427 -0.000953 17 H -0.000024 0.000018 0.000874 -0.000427 -0.001425 0.001005 18 H -0.000013 -0.000003 -0.001366 -0.000953 0.001005 0.000811 19 O -0.001004 -0.000392 -0.004019 0.001597 -0.000575 -0.001516 20 O 0.003502 -0.000573 0.009446 -0.002145 0.000545 0.000929 21 O -0.000371 0.000269 -0.003115 -0.000827 0.000687 -0.000042 22 O 0.000157 0.000001 0.000296 -0.000002 0.000137 -0.000023 23 H -0.000025 0.000012 -0.000184 -0.000042 -0.000036 0.000006 19 20 21 22 23 1 C 0.004044 0.005681 -0.000329 0.000195 -0.000059 2 H -0.000817 -0.000544 0.000484 0.000030 -0.000016 3 H -0.000923 0.000303 0.000015 -0.000035 -0.000001 4 H 0.003466 0.000493 -0.000433 0.000016 0.000003 5 C -0.008833 -0.005771 0.000778 -0.000048 0.000434 6 C -0.015084 0.048362 -0.022343 0.003159 -0.000525 7 H -0.005400 0.014448 -0.005486 -0.000761 -0.000663 8 C 0.043090 -0.161631 0.008950 0.000748 -0.001385 9 H 0.002794 -0.039091 -0.001788 0.000281 -0.000058 10 H 0.001455 -0.010518 0.006222 -0.001085 0.000019 11 C -0.004098 0.004870 -0.000151 0.000240 0.000516 12 H -0.000068 0.000174 0.000132 -0.000414 0.000145 13 H -0.001004 0.003502 -0.000371 0.000157 -0.000025 14 H -0.000392 -0.000573 0.000269 0.000001 0.000012 15 C -0.004019 0.009446 -0.003115 0.000296 -0.000184 16 H 0.001597 -0.002145 -0.000827 -0.000002 -0.000042 17 H -0.000575 0.000545 0.000687 0.000137 -0.000036 18 H -0.001516 0.000929 -0.000042 -0.000023 0.000006 19 O 0.087991 -0.045652 0.001822 -0.000167 0.000031 20 O -0.045652 0.586209 -0.003096 0.000287 -0.000079 21 O 0.001822 -0.003096 0.048301 -0.000431 0.000260 22 O -0.000167 0.000287 -0.000431 -0.000825 0.000916 23 H 0.000031 -0.000079 0.000260 0.000916 0.000231 Mulliken charges and spin densities: 1 2 1 C -1.403808 0.002079 2 H 0.279804 -0.000217 3 H 0.268272 -0.001239 4 H 0.269007 0.000392 5 C 2.089818 0.029300 6 C 0.558177 -0.019361 7 H 0.335901 0.003096 8 C -0.421358 0.582077 9 H 0.445488 -0.130183 10 H 0.367585 0.002405 11 C -1.042219 0.005393 12 H 0.295474 0.022095 13 H 0.190467 0.000814 14 H 0.286676 0.008135 15 C -1.319178 -0.000503 16 H 0.281481 -0.000062 17 H 0.268034 0.000185 18 H 0.230954 0.000024 19 O -0.620485 0.057742 20 O -0.589135 0.406150 21 O -0.575982 0.029508 22 O -0.362329 0.002672 23 H 0.167354 -0.000501 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.586725 0.001016 5 C 2.089818 0.029300 6 C 0.894078 -0.016265 8 C -0.053773 0.584482 11 C -0.269602 0.036437 15 C -0.538709 -0.000356 19 O -0.620485 0.057742 20 O -0.143646 0.275966 21 O -0.575982 0.029508 22 O -0.194975 0.002171 APT charges: 1 1 C 0.007360 2 H 0.021381 3 H 0.004711 4 H 0.000690 5 C 0.456477 6 C 0.181274 7 H -0.024573 8 C 0.297587 9 H -0.203281 10 H -0.037281 11 C -0.034250 12 H -0.009211 13 H 0.001714 14 H 0.009088 15 C -0.034810 16 H 0.006310 17 H 0.023751 18 H 0.004892 19 O -0.415507 20 O 0.048800 21 O -0.259404 22 O -0.293443 23 H 0.247726 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034142 5 C 0.456477 6 C 0.156701 8 C 0.260306 11 C -0.032658 15 C 0.000142 19 O -0.415507 20 O -0.154481 21 O -0.259404 22 O -0.045718 Electronic spatial extent (au): = 1526.1800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1162 Y= -0.7837 Z= 1.0035 Tot= 2.4697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0753 YY= -66.5654 ZZ= -59.1814 XY= -7.4243 XZ= -3.4806 YZ= -0.7260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5321 YY= -4.9580 ZZ= 2.4260 XY= -7.4243 XZ= -3.4806 YZ= -0.7260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.1468 YYY= -1.9387 ZZZ= 1.2075 XYY= -6.7672 XXY= -9.2299 XXZ= 13.5203 XZZ= -6.3203 YZZ= -2.3634 YYZ= 2.4285 XYZ= 5.5253 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -890.2145 YYYY= -711.6068 ZZZZ= -274.9558 XXXY= 32.4597 XXXZ= -36.0134 YYYX= 2.1537 YYYZ= -3.9802 ZZZX= -10.6529 ZZZY= -1.6820 XXYY= -283.6740 XXZZ= -197.3591 YYZZ= -160.3634 XXYZ= -15.9730 YYXZ= -12.2709 ZZXY= 12.9680 N-N= 6.202492858843D+02 E-N=-2.498445145268D+03 KE= 5.340501113828D+02 Exact polarizability: 121.767 -3.322 96.258 -0.118 1.671 84.299 Approx polarizability: 121.482 3.268 102.850 -2.122 3.174 96.984 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00081 -0.91341 -0.32593 -0.30468 2 H(1) -0.00012 -0.54698 -0.19518 -0.18245 3 H(1) -0.00005 -0.21418 -0.07642 -0.07144 4 H(1) 0.00022 0.96914 0.34581 0.32327 5 C(13) -0.00138 -1.55315 -0.55420 -0.51807 6 C(13) 0.01262 14.18189 5.06045 4.73057 7 H(1) 0.00180 8.05353 2.87370 2.68637 8 C(13) 0.07187 80.79499 28.82966 26.95031 9 H(1) -0.02398 -107.19506 -38.24986 -35.75642 10 H(1) -0.00526 -23.51973 -8.39242 -7.84534 11 C(13) -0.00699 -7.86007 -2.80467 -2.62184 12 H(1) 0.01793 80.15608 28.60168 26.73719 13 H(1) 0.00175 7.80718 2.78580 2.60419 14 H(1) 0.00420 18.77948 6.70098 6.26416 15 C(13) 0.00067 0.75249 0.26851 0.25100 16 H(1) -0.00012 -0.53526 -0.19099 -0.17854 17 H(1) -0.00008 -0.34370 -0.12264 -0.11465 18 H(1) 0.00073 3.27846 1.16984 1.09358 19 O(17) 0.02264 -13.72306 -4.89673 -4.57752 20 O(17) 0.03179 -19.27031 -6.87613 -6.42788 21 O(17) 0.02911 -17.64755 -6.29708 -5.88659 22 O(17) -0.00140 0.85139 0.30380 0.28399 23 H(1) -0.00002 -0.08170 -0.02915 -0.02725 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001250 0.001472 -0.000222 2 Atom -0.001180 0.002676 -0.001497 3 Atom -0.001352 0.000498 0.000854 4 Atom -0.000126 0.001661 -0.001535 5 Atom 0.042209 -0.012166 -0.030042 6 Atom 0.001685 -0.003185 0.001501 7 Atom -0.004117 0.001025 0.003092 8 Atom 0.319173 0.012985 -0.332159 9 Atom 0.184744 -0.070878 -0.113867 10 Atom -0.011633 -0.028178 0.039810 11 Atom 0.024817 -0.014036 -0.010780 12 Atom 0.006615 -0.002459 -0.004156 13 Atom 0.003330 0.003860 -0.007191 14 Atom -0.003697 -0.004034 0.007731 15 Atom -0.003448 0.000422 0.003026 16 Atom -0.002033 0.000259 0.001773 17 Atom -0.001350 0.002782 -0.001432 18 Atom 0.000699 0.001138 -0.001837 19 Atom 0.373241 -0.174322 -0.198919 20 Atom 1.780075 -0.866312 -0.913763 21 Atom -0.063521 0.149745 -0.086223 22 Atom 0.004579 0.002316 -0.006895 23 Atom 0.000758 0.002427 -0.003185 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001449 -0.002034 0.002722 2 Atom -0.001261 -0.000614 0.002013 3 Atom -0.001045 -0.001434 0.003401 4 Atom -0.002481 -0.001267 0.001598 5 Atom 0.011108 -0.002139 0.003532 6 Atom -0.001973 0.010745 0.008494 7 Atom 0.001540 -0.000230 0.008643 8 Atom 0.484479 0.064782 0.050356 9 Atom 0.105244 -0.005551 0.005202 10 Atom 0.021251 -0.015283 -0.005314 11 Atom -0.000594 0.015997 -0.003394 12 Atom 0.001261 0.006242 -0.001148 13 Atom -0.008954 0.001160 -0.001327 14 Atom -0.002028 0.005758 -0.006906 15 Atom -0.002635 0.005491 -0.003620 16 Atom -0.002044 0.003183 -0.006743 17 Atom -0.001581 0.000993 -0.002978 18 Atom -0.003432 0.001958 -0.002706 19 Atom -0.059417 0.107840 -0.042423 20 Atom 0.463642 0.223063 0.043426 21 Atom -0.022632 -0.005025 -0.010870 22 Atom 0.017815 -0.002177 0.001989 23 Atom 0.004527 -0.001302 -0.000972 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0030 -0.397 -0.142 -0.132 0.6633 -0.2223 0.7146 1 C(13) Bbb -0.0015 -0.204 -0.073 -0.068 0.6401 0.6632 -0.3879 Bcc 0.0045 0.601 0.214 0.200 -0.3877 0.7147 0.5821 Baa -0.0023 -1.239 -0.442 -0.413 0.1204 -0.3446 0.9310 2 H(1) Bbb -0.0016 -0.830 -0.296 -0.277 0.9562 0.2923 -0.0154 Bcc 0.0039 2.068 0.738 0.690 -0.2668 0.8921 0.3647 Baa -0.0028 -1.485 -0.530 -0.495 0.2270 -0.6651 0.7114 3 H(1) Bbb -0.0018 -0.971 -0.346 -0.324 0.9317 0.3611 0.0403 Bcc 0.0046 2.455 0.876 0.819 -0.2837 0.6536 0.7016 Baa -0.0023 -1.224 -0.437 -0.408 0.3936 -0.1212 0.9112 4 H(1) Bbb -0.0018 -0.982 -0.350 -0.328 0.7392 0.6310 -0.2354 Bcc 0.0041 2.207 0.787 0.736 -0.5465 0.7662 0.3380 Baa -0.0310 -4.156 -1.483 -1.386 0.0617 -0.2193 0.9737 5 C(13) Bbb -0.0134 -1.804 -0.644 -0.602 -0.1822 0.9567 0.2270 Bcc 0.0444 5.960 2.127 1.988 0.9813 0.1915 -0.0191 Baa -0.0144 -1.935 -0.691 -0.646 -0.5013 -0.5761 0.6456 6 C(13) Bbb 0.0006 0.086 0.031 0.029 -0.6174 0.7609 0.1995 Bcc 0.0138 1.849 0.660 0.617 0.6062 0.2986 0.7371 Baa -0.0072 -3.844 -1.372 -1.282 -0.3934 0.6998 -0.5962 7 H(1) Bbb -0.0036 -1.925 -0.687 -0.642 0.9176 0.2585 -0.3021 Bcc 0.0108 5.769 2.058 1.924 0.0572 0.6659 0.7438 Baa -0.3432 -46.058 -16.435 -15.363 -0.4934 0.7365 -0.4627 8 C(13) Bbb -0.3376 -45.300 -16.164 -15.111 -0.3321 0.3321 0.8829 Bcc 0.6808 91.358 32.599 30.474 0.8039 0.5893 0.0807 Baa -0.1185 -63.243 -22.567 -21.096 0.1985 -0.5285 0.8254 9 H(1) Bbb -0.1040 -55.491 -19.800 -18.510 -0.2731 0.7790 0.5644 Bcc 0.2225 118.734 42.367 39.605 0.9413 0.3374 -0.0103 Baa -0.0429 -22.911 -8.175 -7.642 -0.5789 0.8136 -0.0547 10 H(1) Bbb -0.0028 -1.477 -0.527 -0.493 0.7550 0.5601 0.3409 Bcc 0.0457 24.388 8.702 8.135 -0.3080 -0.1561 0.9385 Baa -0.0188 -2.520 -0.899 -0.841 -0.2849 0.5339 0.7961 11 C(13) Bbb -0.0122 -1.642 -0.586 -0.548 0.2235 0.8447 -0.4864 Bcc 0.0310 4.162 1.485 1.388 0.9321 -0.0394 0.3599 Baa -0.0075 -4.004 -1.429 -1.336 -0.4081 0.2984 0.8628 12 H(1) Bbb -0.0020 -1.071 -0.382 -0.357 0.0739 0.9528 -0.2945 Bcc 0.0095 5.075 1.811 1.693 0.9100 0.0564 0.4108 Baa -0.0074 -3.922 -1.399 -1.308 -0.0285 0.0950 0.9951 13 H(1) Bbb -0.0054 -2.859 -1.020 -0.954 0.7199 0.6926 -0.0455 Bcc 0.0127 6.781 2.420 2.262 -0.6935 0.7150 -0.0881 Baa -0.0074 -3.957 -1.412 -1.320 -0.3168 0.8118 0.4906 14 H(1) Bbb -0.0057 -3.043 -1.086 -1.015 0.8854 0.4386 -0.1540 Bcc 0.0131 7.000 2.498 2.335 0.3402 -0.3855 0.8577 Baa -0.0066 -0.890 -0.317 -0.297 0.8798 0.0891 -0.4670 15 C(13) Bbb -0.0020 -0.263 -0.094 -0.088 0.1565 0.8733 0.4614 Bcc 0.0086 1.153 0.411 0.385 0.4489 -0.4790 0.7543 Baa -0.0059 -3.145 -1.122 -1.049 -0.2053 0.6911 0.6930 16 H(1) Bbb -0.0032 -1.690 -0.603 -0.564 0.9250 0.3683 -0.0933 Bcc 0.0091 4.835 1.725 1.613 0.3197 -0.6219 0.7149 Baa -0.0030 -1.597 -0.570 -0.533 -0.1312 0.4257 0.8953 17 H(1) Bbb -0.0019 -1.006 -0.359 -0.336 0.9491 0.3148 -0.0105 Bcc 0.0049 2.604 0.929 0.868 -0.2863 0.8483 -0.4454 Baa -0.0034 -1.836 -0.655 -0.612 0.0383 0.5297 0.8473 18 H(1) Bbb -0.0024 -1.259 -0.449 -0.420 0.7896 0.5036 -0.3506 Bcc 0.0058 3.094 1.104 1.032 -0.6124 0.6825 -0.3989 Baa -0.2362 17.089 6.098 5.700 -0.1050 0.4920 0.8642 19 O(17) Bbb -0.1643 11.891 4.243 3.967 0.1893 0.8630 -0.4683 Bcc 0.4005 -28.980 -10.341 -9.667 0.9763 -0.1145 0.1837 Baa -0.9471 68.534 24.455 22.861 -0.1307 0.9317 -0.3390 20 O(17) Bbb -0.9303 67.316 24.020 22.454 -0.1323 0.3225 0.9373 Bcc 1.8774 -135.851 -48.475 -45.315 0.9826 0.1673 0.0811 Baa -0.0883 6.392 2.281 2.132 0.2576 0.0685 0.9638 21 O(17) Bbb -0.0642 4.647 1.658 1.550 0.9607 0.0883 -0.2631 Bcc 0.1526 -11.039 -3.939 -3.682 -0.1031 0.9937 -0.0431 Baa -0.0154 1.116 0.398 0.372 -0.6484 0.6879 -0.3262 22 O(17) Bbb -0.0059 0.426 0.152 0.142 -0.2175 0.2432 0.9453 Bcc 0.0213 -1.541 -0.550 -0.514 0.7296 0.6838 -0.0081 Baa -0.0037 -1.953 -0.697 -0.651 0.4713 -0.2139 0.8557 23 H(1) Bbb -0.0028 -1.491 -0.532 -0.497 -0.6107 0.6208 0.4915 Bcc 0.0065 3.444 1.229 1.149 0.6363 0.7542 -0.1619 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1899.1411 -10.5289 -6.1072 -0.0010 0.0006 0.0010 Low frequencies --- 5.3857 55.5951 104.8792 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.9533227 70.5650851 25.5274226 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -1899.1410 55.5925 104.8763 Red. masses -- 1.1107 3.5517 5.1113 Frc consts -- 2.3602 0.0065 0.0331 IR Inten -- 1065.9096 1.7686 2.0791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.10 0.12 0.14 0.03 -0.01 2 1 0.00 0.00 0.00 0.02 -0.09 0.21 0.17 0.01 -0.07 3 1 0.00 0.00 0.00 0.02 -0.19 0.09 0.21 0.05 -0.01 4 1 0.00 0.01 0.00 0.02 -0.08 0.14 0.14 0.06 0.07 5 6 0.00 0.01 0.00 0.02 -0.01 0.03 0.04 -0.01 -0.02 6 6 0.01 0.00 0.00 0.03 0.03 -0.01 0.05 -0.01 -0.12 7 1 0.00 0.01 0.00 0.06 0.11 -0.02 0.10 0.04 -0.14 8 6 -0.05 -0.04 -0.01 0.05 0.00 0.07 0.00 -0.06 -0.09 9 1 0.94 0.31 -0.03 0.05 0.04 -0.11 -0.03 0.00 -0.10 10 1 0.08 0.07 0.03 0.23 -0.01 0.11 0.08 -0.08 -0.07 11 6 0.01 0.01 0.00 -0.15 -0.06 0.23 -0.14 -0.15 -0.01 12 1 0.01 -0.01 0.01 -0.16 -0.10 0.42 -0.11 -0.23 0.10 13 1 -0.01 0.00 0.00 -0.09 -0.06 0.28 -0.17 -0.16 0.00 14 1 0.00 -0.01 -0.01 -0.35 -0.05 0.14 -0.26 -0.13 -0.06 15 6 0.00 0.00 0.00 -0.03 0.09 0.07 -0.07 -0.05 0.00 16 1 0.00 0.00 0.00 0.01 0.19 0.01 -0.14 -0.09 -0.01 17 1 0.00 0.00 0.00 -0.10 0.13 0.16 -0.06 -0.07 -0.05 18 1 0.00 0.00 0.00 -0.02 0.02 0.08 -0.07 -0.03 0.10 19 8 0.01 -0.02 -0.02 0.05 -0.05 -0.06 0.08 0.00 0.06 20 8 -0.04 0.02 0.02 0.04 0.04 -0.15 -0.02 -0.02 0.04 21 8 0.00 0.00 0.00 -0.02 0.00 -0.10 0.03 -0.04 -0.19 22 8 0.00 0.00 0.00 -0.01 0.04 -0.17 -0.10 0.27 0.26 23 1 0.00 -0.01 0.00 -0.04 -0.01 -0.18 0.22 0.14 0.43 4 5 6 A A A Frequencies -- 139.0558 180.1644 197.1437 Red. masses -- 2.8875 1.9522 1.1179 Frc consts -- 0.0329 0.0373 0.0256 IR Inten -- 5.7329 0.7723 4.9613 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.07 0.00 0.01 0.00 0.02 0.02 0.00 2 1 0.15 -0.06 0.13 0.17 -0.05 0.14 0.21 -0.05 0.13 3 1 0.06 -0.12 0.04 -0.21 -0.10 0.00 -0.17 -0.09 0.00 4 1 0.07 0.07 0.10 0.04 0.18 -0.17 0.06 0.22 -0.14 5 6 -0.02 0.00 -0.01 0.03 -0.01 0.03 0.00 0.00 0.01 6 6 -0.02 -0.05 -0.04 0.03 -0.03 0.06 0.00 -0.02 0.02 7 1 0.00 0.03 -0.04 0.04 -0.01 0.06 0.01 -0.01 0.01 8 6 -0.01 -0.09 0.06 0.00 -0.04 0.05 -0.01 -0.02 0.01 9 1 -0.02 -0.12 0.15 -0.02 -0.02 0.06 -0.03 -0.02 0.01 10 1 -0.12 -0.19 0.02 -0.05 -0.04 0.04 -0.03 0.00 0.00 11 6 0.18 0.13 0.06 0.03 -0.09 -0.03 0.04 0.01 -0.01 12 1 0.17 0.25 -0.20 0.21 -0.26 -0.37 -0.17 0.21 0.35 13 1 0.18 0.05 0.20 -0.30 -0.24 0.05 0.40 0.23 -0.21 14 1 0.38 0.28 0.20 0.22 0.16 0.12 -0.10 -0.38 -0.18 15 6 -0.04 0.12 0.02 0.14 0.01 -0.01 0.03 -0.01 0.00 16 1 -0.19 0.05 -0.01 0.33 0.13 0.00 0.20 0.12 -0.01 17 1 0.12 0.07 0.03 0.00 0.06 0.09 -0.14 0.06 0.08 18 1 -0.06 0.30 0.08 0.16 -0.17 -0.14 0.05 -0.20 -0.07 19 8 -0.10 0.01 -0.07 -0.05 0.01 -0.01 -0.02 0.01 0.01 20 8 -0.04 0.00 -0.04 -0.04 0.01 -0.01 -0.03 0.01 0.00 21 8 0.01 -0.11 -0.13 -0.06 -0.02 0.02 -0.01 -0.03 -0.01 22 8 -0.05 0.00 0.06 -0.06 0.13 -0.07 -0.02 0.03 -0.01 23 1 0.09 -0.11 0.15 -0.09 0.14 -0.09 0.00 -0.18 0.03 7 8 9 A A A Frequencies -- 203.1434 217.7374 234.7620 Red. masses -- 1.3949 1.1253 1.1663 Frc consts -- 0.0339 0.0314 0.0379 IR Inten -- 1.1451 106.9272 1.3883 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.06 0.02 0.00 0.01 -0.01 0.01 2 1 -0.14 0.05 -0.13 0.14 -0.02 0.02 0.38 -0.14 0.33 3 1 0.18 0.10 0.01 0.01 -0.02 -0.01 -0.37 -0.29 -0.02 4 1 -0.02 -0.16 0.12 0.07 0.11 -0.02 0.08 0.38 -0.26 5 6 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.02 6 6 0.01 -0.03 0.03 0.00 -0.02 -0.02 -0.01 0.02 -0.02 7 1 0.01 -0.03 0.03 -0.01 -0.04 -0.01 -0.03 0.00 -0.01 8 6 0.01 -0.02 0.02 0.01 -0.02 -0.01 0.00 0.03 -0.02 9 1 0.00 -0.01 0.03 0.00 -0.01 0.00 0.02 0.02 -0.02 10 1 -0.01 0.00 0.01 0.03 -0.02 0.00 0.02 0.04 -0.02 11 6 0.01 -0.05 -0.01 0.00 0.01 0.03 -0.04 0.01 0.00 12 1 -0.07 0.01 0.18 -0.05 0.07 0.09 0.00 -0.04 -0.02 13 1 0.15 0.06 -0.13 0.09 0.04 0.02 -0.10 -0.03 0.04 14 1 -0.07 -0.25 -0.10 -0.04 -0.04 -0.01 -0.06 0.08 0.01 15 6 0.08 0.04 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 16 1 -0.23 -0.24 0.05 -0.04 -0.02 -0.01 -0.23 -0.17 0.01 17 1 0.52 -0.11 -0.13 0.01 -0.01 -0.02 0.22 -0.08 -0.10 18 1 0.04 0.51 0.05 -0.01 0.02 0.01 -0.05 0.26 0.06 19 8 -0.05 0.01 -0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 20 8 0.00 -0.03 0.03 -0.01 0.00 0.00 0.04 -0.04 0.04 21 8 -0.04 0.00 0.03 -0.03 0.00 0.02 0.00 0.03 0.02 22 8 -0.03 0.08 -0.05 -0.01 -0.04 0.01 0.01 -0.01 0.00 23 1 -0.07 -0.03 -0.06 -0.09 0.94 -0.17 0.00 -0.15 0.01 10 11 12 A A A Frequencies -- 260.0449 293.9793 305.5551 Red. masses -- 2.7946 2.7523 3.5281 Frc consts -- 0.1113 0.1401 0.1941 IR Inten -- 13.2068 1.0328 0.6703 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.10 -0.04 -0.09 0.09 -0.07 0.04 0.01 -0.02 2 1 0.30 0.04 -0.24 -0.01 0.05 -0.07 0.01 0.01 -0.07 3 1 0.36 0.21 -0.03 -0.27 0.14 -0.02 0.14 0.00 -0.04 4 1 0.21 0.20 0.13 -0.07 0.17 -0.24 0.02 -0.01 0.08 5 6 0.00 -0.03 -0.02 -0.03 0.02 0.03 -0.03 0.03 -0.09 6 6 -0.01 -0.06 0.01 0.01 0.01 0.08 -0.02 -0.01 -0.02 7 1 -0.07 -0.17 0.02 -0.03 0.10 0.08 -0.10 -0.01 0.00 8 6 0.04 -0.02 -0.02 0.07 -0.01 0.13 0.08 0.01 0.03 9 1 0.01 0.00 -0.05 0.07 0.03 0.05 0.15 0.02 0.12 10 1 0.07 -0.03 -0.01 0.05 0.05 0.14 0.08 0.00 0.03 11 6 0.01 0.02 0.06 0.11 -0.15 -0.03 0.03 -0.12 -0.01 12 1 0.04 0.01 0.00 0.15 -0.22 -0.02 0.08 -0.24 0.07 13 1 -0.02 -0.05 0.16 0.04 -0.06 -0.23 -0.05 -0.09 -0.12 14 1 0.00 0.15 0.09 0.19 -0.32 -0.04 -0.02 -0.21 -0.06 15 6 -0.10 -0.08 -0.01 -0.17 -0.04 0.06 -0.11 0.20 -0.03 16 1 -0.14 -0.08 -0.03 -0.39 -0.17 0.04 0.05 0.48 -0.18 17 1 -0.18 -0.07 -0.07 -0.07 -0.09 -0.08 -0.39 0.32 0.18 18 1 -0.10 -0.14 0.10 -0.19 0.11 0.26 -0.09 -0.07 -0.03 19 8 -0.02 -0.02 -0.03 0.03 0.00 0.01 -0.08 0.05 -0.09 20 8 0.00 0.03 -0.09 0.05 0.11 -0.10 0.18 -0.13 0.18 21 8 -0.08 0.04 0.17 0.02 -0.05 -0.04 -0.04 0.01 0.03 22 8 -0.05 0.03 -0.04 0.01 0.01 0.00 -0.03 -0.02 0.00 23 1 -0.14 -0.45 -0.02 0.02 0.14 -0.02 -0.05 -0.04 -0.01 13 14 15 A A A Frequencies -- 338.7095 370.0015 418.9469 Red. masses -- 5.4353 2.6730 4.2633 Frc consts -- 0.3674 0.2156 0.4409 IR Inten -- 4.6986 1.4095 6.6547 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 -0.01 0.09 -0.06 0.14 -0.06 -0.13 0.05 2 1 0.12 0.08 -0.17 0.08 -0.05 0.21 -0.22 -0.01 0.38 3 1 0.08 0.28 0.04 0.28 -0.23 0.05 -0.08 -0.42 -0.04 4 1 0.06 0.20 0.02 0.07 -0.04 0.37 -0.07 -0.30 0.02 5 6 -0.01 -0.01 0.08 -0.03 0.03 -0.02 0.04 0.09 -0.09 6 6 -0.09 0.03 0.02 -0.02 0.09 0.04 0.01 -0.07 -0.11 7 1 0.02 0.13 0.00 -0.04 0.19 0.04 -0.05 -0.17 -0.09 8 6 0.05 0.12 -0.01 0.01 0.09 0.10 0.12 -0.10 -0.07 9 1 0.12 0.11 -0.10 0.04 0.10 0.09 -0.03 -0.01 0.00 10 1 0.13 0.25 0.03 -0.01 0.12 0.10 0.16 -0.19 -0.07 11 6 -0.03 0.02 -0.04 0.01 -0.04 -0.03 0.09 -0.08 0.05 12 1 0.05 -0.10 -0.05 0.06 -0.14 -0.01 0.08 -0.06 0.08 13 1 -0.15 0.00 -0.07 -0.08 0.03 -0.20 0.13 -0.10 0.12 14 1 -0.04 0.04 -0.04 0.05 -0.18 -0.05 0.03 -0.02 0.03 15 6 0.18 0.04 0.04 0.01 -0.17 -0.09 -0.02 -0.01 -0.13 16 1 0.23 0.02 0.09 0.09 -0.31 0.08 -0.06 -0.09 -0.08 17 1 0.33 0.01 0.11 -0.04 -0.21 -0.30 0.00 -0.04 -0.23 18 1 0.18 0.17 -0.13 0.02 -0.27 -0.13 -0.02 0.01 -0.08 19 8 0.10 -0.05 0.06 -0.13 0.06 -0.08 0.13 0.17 0.08 20 8 0.15 0.05 -0.04 0.03 0.04 0.00 -0.03 0.20 0.06 21 8 -0.18 -0.07 -0.15 0.01 0.04 -0.07 -0.11 0.01 0.07 22 8 -0.25 -0.25 0.07 0.01 -0.04 0.02 -0.12 -0.06 0.01 23 1 -0.11 -0.15 0.13 0.04 0.03 0.03 -0.14 -0.14 0.01 16 17 18 A A A Frequencies -- 468.0619 516.1363 561.5295 Red. masses -- 4.1377 5.7257 3.0144 Frc consts -- 0.5341 0.8987 0.5600 IR Inten -- 1.7253 2.4390 3.0154 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 -0.04 -0.03 0.07 0.10 0.06 -0.13 -0.10 2 1 0.13 -0.07 -0.01 -0.08 0.10 0.19 0.05 -0.12 -0.08 3 1 0.24 -0.16 -0.10 0.02 -0.05 0.05 0.09 -0.17 -0.12 4 1 0.09 -0.02 0.13 -0.04 0.03 0.16 0.06 -0.15 -0.07 5 6 0.01 0.01 -0.12 0.00 0.14 -0.02 0.01 -0.08 -0.06 6 6 -0.08 0.10 0.07 -0.07 -0.13 0.13 0.01 -0.04 0.13 7 1 -0.20 0.20 0.09 -0.15 -0.24 0.15 -0.10 0.00 0.16 8 6 -0.19 -0.01 0.22 -0.18 -0.04 -0.02 0.10 0.18 0.01 9 1 -0.09 -0.18 0.08 0.11 -0.08 0.06 -0.06 0.22 -0.23 10 1 -0.31 -0.07 0.18 -0.31 0.07 -0.04 0.34 0.56 0.13 11 6 0.00 -0.02 -0.02 -0.15 0.10 -0.06 -0.02 0.07 -0.02 12 1 -0.01 0.04 -0.15 -0.20 0.21 -0.12 0.05 -0.05 0.01 13 1 -0.02 0.10 -0.25 -0.07 0.07 0.04 -0.13 0.05 -0.04 14 1 0.25 -0.23 0.04 -0.12 0.18 -0.03 -0.09 0.10 -0.05 15 6 -0.02 0.09 -0.12 -0.03 -0.03 -0.07 -0.03 0.03 -0.04 16 1 -0.05 0.15 -0.20 -0.01 -0.16 0.05 -0.12 0.13 -0.18 17 1 0.01 0.11 -0.02 -0.11 -0.05 -0.30 -0.02 0.06 0.10 18 1 -0.03 0.15 -0.12 -0.02 -0.14 -0.02 -0.05 0.10 0.05 19 8 0.26 -0.05 0.05 0.11 0.08 -0.07 -0.03 0.02 0.06 20 8 -0.09 -0.07 -0.04 0.25 0.04 0.00 -0.11 0.05 0.05 21 8 -0.02 0.05 0.02 0.03 -0.31 0.06 0.02 -0.17 -0.01 22 8 -0.02 -0.01 0.00 0.02 0.10 -0.04 0.01 0.03 -0.01 23 1 -0.04 0.03 -0.02 -0.02 0.11 -0.06 0.02 0.03 -0.01 19 20 21 A A A Frequencies -- 567.1111 616.9306 804.2640 Red. masses -- 3.0499 3.5196 2.3683 Frc consts -- 0.5779 0.7893 0.9026 IR Inten -- 6.4558 9.7471 1.4453 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.10 0.06 -0.15 -0.13 -0.02 0.05 0.06 2 1 -0.11 0.00 -0.01 0.12 -0.18 -0.18 -0.06 0.08 0.09 3 1 -0.12 -0.06 -0.06 0.07 -0.11 -0.12 -0.06 0.07 0.08 4 1 0.05 -0.28 -0.33 0.07 -0.10 -0.11 -0.02 0.02 0.03 5 6 0.24 0.01 0.01 -0.04 -0.14 0.00 0.05 -0.01 0.02 6 6 0.11 0.04 0.07 -0.02 -0.01 -0.05 0.18 0.02 0.10 7 1 0.22 0.09 0.04 -0.01 0.00 -0.05 0.33 0.07 0.07 8 6 -0.08 0.00 0.03 -0.09 -0.03 0.04 0.04 0.03 -0.02 9 1 -0.01 -0.04 0.10 0.12 0.00 0.38 0.08 -0.02 0.25 10 1 -0.23 -0.07 -0.02 -0.47 -0.33 -0.10 -0.48 -0.19 -0.19 11 6 -0.06 0.04 -0.02 -0.06 0.02 -0.02 0.01 0.02 -0.02 12 1 -0.08 0.08 -0.03 -0.07 0.03 0.00 0.03 -0.11 0.21 13 1 -0.03 0.05 -0.02 -0.06 0.04 -0.05 -0.05 -0.07 0.12 14 1 -0.03 0.03 -0.01 -0.05 -0.02 -0.02 -0.27 0.14 -0.11 15 6 0.01 -0.04 0.13 0.01 -0.01 0.02 -0.04 0.05 -0.19 16 1 -0.23 -0.08 0.02 0.00 0.14 -0.11 -0.15 0.07 -0.28 17 1 -0.21 -0.02 -0.05 0.12 0.02 0.29 -0.11 0.07 -0.20 18 1 -0.01 -0.17 0.56 0.00 0.15 -0.06 -0.06 0.05 -0.07 19 8 -0.01 0.11 -0.13 -0.10 -0.03 0.10 -0.04 -0.09 0.06 20 8 0.00 -0.03 0.02 0.17 0.23 0.01 -0.02 -0.01 -0.03 21 8 -0.05 0.03 -0.01 0.01 0.05 0.00 -0.01 -0.01 -0.01 22 8 -0.09 -0.06 0.01 0.04 0.01 0.00 -0.04 -0.03 0.00 23 1 -0.05 -0.04 0.03 0.02 0.02 -0.01 -0.01 0.01 0.02 22 23 24 A A A Frequencies -- 844.5734 894.5194 920.4002 Red. masses -- 1.5388 2.2466 2.1334 Frc consts -- 0.6467 1.0591 1.0648 IR Inten -- 10.0307 2.0269 1.7650 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.06 -0.07 0.01 -0.03 0.01 0.08 2 1 -0.04 0.04 0.05 0.28 -0.27 -0.34 0.02 -0.05 -0.14 3 1 -0.04 0.00 0.02 0.12 0.16 0.05 -0.13 0.26 0.19 4 1 0.01 -0.05 -0.04 -0.04 0.34 0.20 -0.01 0.10 -0.05 5 6 0.04 0.00 0.02 -0.12 -0.09 0.02 -0.01 -0.10 0.02 6 6 0.05 0.00 0.04 0.10 0.05 0.12 0.13 -0.05 -0.13 7 1 0.16 0.06 0.01 0.18 0.14 0.10 0.14 -0.12 -0.13 8 6 -0.06 -0.08 0.00 -0.01 -0.05 -0.05 0.03 0.04 0.10 9 1 -0.12 0.13 -0.31 -0.07 0.01 -0.10 0.00 0.04 0.05 10 1 0.46 0.20 0.17 -0.08 0.09 -0.06 0.20 -0.27 0.11 11 6 -0.06 -0.04 0.00 0.02 -0.06 -0.02 -0.09 0.09 0.01 12 1 -0.22 0.36 -0.34 -0.13 0.18 0.00 0.02 -0.01 -0.20 13 1 0.23 0.04 0.02 0.25 -0.15 0.28 -0.26 0.29 -0.44 14 1 0.29 -0.03 0.15 -0.05 0.17 0.01 0.23 -0.25 0.06 15 6 -0.01 0.02 -0.08 -0.04 -0.03 0.01 -0.03 -0.02 -0.04 16 1 -0.08 0.03 -0.14 0.06 0.03 0.01 0.02 0.06 -0.09 17 1 -0.06 0.03 -0.10 0.10 -0.03 0.16 0.08 -0.02 0.12 18 1 -0.02 0.02 0.01 -0.04 0.08 -0.20 -0.03 0.08 -0.16 19 8 -0.06 -0.03 0.06 0.08 0.11 -0.10 0.03 0.04 -0.06 20 8 0.06 0.01 -0.01 -0.01 0.02 0.04 -0.02 0.01 0.02 21 8 0.00 0.05 -0.01 -0.01 0.02 -0.02 0.01 -0.04 0.04 22 8 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 23 1 0.01 -0.02 0.02 0.01 0.00 0.01 -0.03 -0.02 0.00 25 26 27 A A A Frequencies -- 960.1384 972.4364 1017.4563 Red. masses -- 1.4294 3.0093 2.8308 Frc consts -- 0.7764 1.6766 1.7266 IR Inten -- 0.8105 26.7457 4.2927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.11 0.00 -0.01 -0.02 -0.13 0.07 0.00 0.09 2 1 -0.07 0.16 0.34 0.07 -0.03 0.09 -0.15 0.09 -0.05 3 1 0.15 -0.28 -0.17 0.25 -0.36 -0.29 -0.29 0.27 0.25 4 1 -0.09 0.06 0.33 -0.03 0.03 0.19 0.10 -0.22 -0.36 5 6 0.00 -0.04 -0.08 -0.09 0.14 -0.03 0.05 -0.06 0.01 6 6 0.03 0.01 0.00 0.16 0.12 -0.03 -0.08 0.04 -0.03 7 1 -0.02 0.02 0.01 0.15 0.05 -0.02 -0.25 0.01 0.01 8 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.02 -0.01 9 1 0.01 0.02 -0.02 0.00 0.09 0.01 0.00 0.02 -0.06 10 1 -0.01 -0.01 0.00 0.06 -0.24 -0.03 -0.11 0.23 0.00 11 6 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.06 -0.05 0.00 12 1 -0.03 0.04 -0.02 -0.06 0.09 -0.11 0.00 -0.01 0.10 13 1 0.03 0.00 0.02 0.04 0.05 -0.05 0.12 -0.13 0.18 14 1 0.01 0.02 0.01 0.11 -0.04 0.05 -0.07 0.08 -0.01 15 6 0.04 -0.11 0.03 -0.04 0.04 0.10 -0.05 -0.06 -0.03 16 1 -0.13 0.23 -0.37 0.24 -0.15 0.44 0.05 0.13 -0.14 17 1 0.07 0.00 0.52 0.09 -0.04 -0.09 0.14 -0.04 0.25 18 1 0.00 0.16 0.22 -0.01 -0.05 -0.27 -0.05 0.14 -0.23 19 8 0.00 0.01 0.00 -0.03 -0.04 0.05 -0.01 0.05 0.00 20 8 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.01 -0.02 -0.02 21 8 0.01 0.00 0.01 0.12 -0.08 0.08 0.22 0.01 0.05 22 8 -0.02 0.00 0.00 -0.15 -0.01 -0.03 -0.18 -0.01 -0.06 23 1 0.00 0.00 0.00 -0.06 0.02 0.01 0.01 0.07 0.03 28 29 30 A A A Frequencies -- 1026.0053 1060.5971 1080.9043 Red. masses -- 1.7325 4.6166 3.3286 Frc consts -- 1.0746 3.0597 2.2913 IR Inten -- 0.2469 16.9253 12.0069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 0.01 -0.04 -0.07 0.03 -0.04 -0.02 -0.04 2 1 0.24 -0.22 -0.21 0.16 -0.19 -0.25 0.11 -0.09 -0.03 3 1 0.17 0.09 0.00 0.03 0.17 0.10 0.13 -0.12 -0.10 4 1 -0.08 0.35 0.27 -0.01 0.16 0.02 -0.04 0.07 0.13 5 6 0.01 0.00 0.00 0.02 -0.03 0.04 -0.02 0.00 0.03 6 6 -0.06 -0.02 -0.01 -0.01 0.24 -0.12 0.01 -0.16 0.08 7 1 0.01 -0.08 -0.02 0.01 0.08 -0.11 0.24 -0.12 0.02 8 6 -0.01 0.00 -0.02 -0.08 0.08 -0.09 -0.03 -0.12 0.03 9 1 -0.05 -0.04 -0.01 0.14 0.24 -0.15 0.13 -0.17 0.00 10 1 0.06 0.00 0.00 -0.11 -0.20 -0.15 0.21 0.21 0.14 11 6 0.01 0.01 0.02 0.07 -0.06 0.09 0.02 0.12 -0.02 12 1 0.07 -0.08 0.01 0.10 -0.09 0.01 0.22 -0.30 0.19 13 1 -0.07 0.04 -0.07 0.05 -0.02 -0.01 -0.38 0.09 -0.18 14 1 0.03 -0.07 0.01 0.18 -0.18 0.11 -0.26 -0.04 -0.19 15 6 0.10 0.04 -0.03 0.07 -0.01 -0.05 -0.04 0.00 -0.01 16 1 -0.24 -0.06 -0.15 -0.19 0.04 -0.25 0.05 0.00 0.05 17 1 -0.25 0.08 -0.25 -0.12 0.05 -0.02 0.05 -0.01 0.02 18 1 0.08 -0.16 0.52 0.05 -0.02 0.30 -0.03 0.03 -0.14 19 8 0.00 -0.05 -0.01 -0.06 0.17 0.16 -0.02 0.19 0.13 20 8 -0.01 0.05 0.04 0.05 -0.13 -0.14 0.05 -0.12 -0.13 21 8 0.11 0.03 0.01 -0.09 -0.17 0.07 0.04 0.11 -0.04 22 8 -0.09 0.00 -0.03 0.07 0.02 0.02 -0.03 -0.01 -0.01 23 1 0.02 0.04 0.02 -0.15 -0.04 -0.08 0.10 0.02 0.05 31 32 33 A A A Frequencies -- 1100.3487 1126.7379 1136.0714 Red. masses -- 2.0150 2.3037 1.8925 Frc consts -- 1.4375 1.7232 1.4391 IR Inten -- 10.2715 4.2303 2.7116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.02 -0.02 0.00 0.03 0.00 -0.01 2 1 0.01 -0.03 -0.08 0.01 -0.02 -0.05 -0.03 0.03 0.04 3 1 -0.05 0.11 0.09 -0.01 0.05 0.03 -0.02 -0.06 -0.02 4 1 0.01 0.05 -0.02 0.03 -0.02 -0.08 0.02 -0.10 -0.04 5 6 0.00 -0.02 -0.04 0.04 0.05 0.03 -0.02 -0.01 0.03 6 6 -0.05 0.04 0.00 -0.07 0.18 0.10 -0.09 -0.04 0.15 7 1 -0.36 0.15 0.07 0.04 0.20 0.08 -0.02 -0.21 0.14 8 6 0.17 -0.06 0.09 0.01 -0.16 -0.10 0.09 0.06 -0.10 9 1 0.24 -0.13 0.39 -0.07 -0.30 0.08 0.12 0.21 -0.10 10 1 0.19 -0.28 0.07 0.52 -0.29 0.01 -0.20 -0.58 -0.27 11 6 -0.10 0.00 -0.14 0.00 0.10 0.00 -0.06 -0.02 0.08 12 1 -0.28 0.30 -0.12 0.20 -0.25 0.07 -0.03 0.07 -0.25 13 1 0.16 -0.04 0.10 -0.26 0.11 -0.19 0.05 0.16 -0.18 14 1 -0.15 0.30 -0.08 -0.09 -0.13 -0.11 0.32 -0.21 0.19 15 6 0.03 0.01 0.01 -0.03 -0.05 -0.03 -0.01 0.00 -0.01 16 1 -0.04 -0.05 0.02 0.02 0.12 -0.14 -0.01 0.01 -0.03 17 1 -0.06 0.02 -0.06 0.07 -0.02 0.19 0.01 0.00 0.02 18 1 0.03 -0.06 0.14 -0.04 0.14 -0.09 -0.01 0.01 -0.03 19 8 -0.01 0.04 0.05 -0.01 -0.05 -0.04 0.02 0.04 0.00 20 8 -0.02 -0.04 -0.05 0.00 0.04 0.04 -0.01 -0.03 -0.02 21 8 0.01 0.00 0.00 0.00 -0.04 0.02 0.04 0.04 -0.05 22 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 -0.01 23 1 -0.02 -0.01 -0.01 -0.06 0.00 -0.03 0.09 0.03 0.04 34 35 36 A A A Frequencies -- 1152.8168 1214.9388 1241.8083 Red. masses -- 1.1977 2.4519 2.3905 Frc consts -- 0.9378 2.1323 2.1719 IR Inten -- 21.3823 14.7593 3.8342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.08 -0.09 0.04 0.00 -0.03 -0.07 2 1 0.00 0.00 0.02 0.20 -0.25 -0.28 0.14 -0.10 -0.05 3 1 0.01 -0.02 -0.02 0.15 0.28 0.12 0.17 -0.18 -0.15 4 1 -0.01 0.00 0.02 -0.03 0.36 0.03 0.00 -0.09 -0.04 5 6 0.00 -0.01 0.01 0.18 0.21 -0.09 0.00 0.12 0.23 6 6 0.01 -0.01 0.00 0.02 -0.06 0.01 -0.12 -0.02 -0.07 7 1 0.11 -0.07 -0.02 -0.27 -0.15 0.07 0.62 -0.12 -0.22 8 6 -0.02 0.06 -0.08 0.02 0.03 0.00 0.04 0.06 0.09 9 1 0.16 -0.49 0.68 -0.01 0.07 0.01 0.07 0.02 0.04 10 1 0.16 0.34 0.01 -0.15 0.06 -0.04 0.03 -0.12 0.07 11 6 -0.02 -0.04 0.05 -0.02 -0.02 0.02 -0.01 -0.03 -0.06 12 1 -0.04 0.06 -0.13 -0.04 0.05 -0.06 -0.12 0.12 0.03 13 1 0.09 0.03 -0.02 0.05 0.02 -0.01 0.12 -0.09 0.12 14 1 0.17 -0.11 0.12 0.06 -0.01 0.05 -0.06 0.18 -0.02 15 6 -0.01 0.00 -0.01 -0.07 -0.08 0.02 -0.01 -0.06 -0.07 16 1 0.01 0.00 0.01 0.19 0.18 -0.05 -0.05 0.16 -0.28 17 1 0.00 0.01 0.02 0.21 -0.08 0.29 -0.03 0.00 0.14 18 1 -0.01 0.01 -0.02 -0.07 0.21 -0.19 -0.04 0.20 -0.05 19 8 0.01 0.01 0.00 -0.05 -0.05 0.04 0.02 0.00 -0.04 20 8 -0.01 0.00 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.01 21 8 0.00 0.00 0.00 -0.03 0.02 -0.03 0.01 -0.02 0.02 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 23 1 0.02 -0.01 0.01 0.04 0.00 0.02 -0.06 0.00 -0.03 37 38 39 A A A Frequencies -- 1253.2600 1321.1949 1342.4082 Red. masses -- 2.7323 1.2956 1.5471 Frc consts -- 2.5285 1.3324 1.6426 IR Inten -- 26.8274 2.2064 4.3019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 -0.05 0.00 0.00 0.00 0.00 -0.01 0.04 2 1 0.15 -0.01 0.28 0.01 -0.01 -0.03 -0.11 0.05 0.01 3 1 0.23 -0.12 -0.16 0.01 -0.02 0.00 -0.04 0.14 0.09 4 1 -0.14 0.16 0.42 0.00 -0.01 -0.02 0.01 0.14 -0.02 5 6 0.26 -0.19 0.08 0.00 0.02 0.01 0.03 -0.03 -0.17 6 6 -0.09 0.04 -0.03 -0.03 -0.03 -0.03 -0.10 -0.02 0.03 7 1 -0.15 0.03 -0.01 0.14 0.64 -0.08 0.80 0.13 -0.17 8 6 0.01 0.01 0.00 0.10 -0.08 -0.02 -0.01 0.04 0.02 9 1 0.03 0.02 -0.06 0.04 0.00 -0.09 0.02 0.01 -0.03 10 1 -0.04 -0.03 -0.02 -0.45 0.41 -0.11 0.11 -0.18 0.02 11 6 0.00 -0.01 0.00 -0.04 0.01 0.05 0.01 -0.01 -0.02 12 1 -0.01 0.01 -0.01 0.00 0.04 -0.20 -0.01 -0.01 0.05 13 1 0.03 0.00 0.00 -0.05 0.15 -0.20 0.05 -0.04 0.07 14 1 0.01 0.02 0.01 0.01 -0.07 0.05 0.01 0.04 0.00 15 6 -0.10 0.07 0.00 0.00 0.00 0.00 -0.03 0.02 0.02 16 1 0.15 -0.02 0.21 -0.02 0.01 -0.02 0.12 -0.08 0.20 17 1 0.17 -0.07 -0.29 0.00 0.00 0.01 0.17 -0.02 0.10 18 1 -0.05 -0.09 -0.43 0.00 0.00 -0.01 -0.01 -0.13 0.09 19 8 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 20 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.01 -0.02 0.01 0.01 -0.01 0.03 0.01 -0.01 0.01 22 8 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.01 23 1 -0.06 -0.01 -0.03 -0.14 -0.02 -0.06 -0.12 -0.01 -0.05 40 41 42 A A A Frequencies -- 1402.9887 1409.1118 1414.6498 Red. masses -- 1.1586 1.2040 1.3401 Frc consts -- 1.3437 1.4085 1.5801 IR Inten -- 64.3113 2.3843 24.2036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.02 0.03 0.03 -0.03 0.06 0.08 2 1 -0.03 0.02 0.05 0.11 -0.06 -0.16 0.19 -0.10 -0.33 3 1 -0.01 0.05 0.02 0.06 -0.15 -0.05 0.12 -0.30 -0.09 4 1 0.00 0.04 0.02 -0.01 -0.11 -0.11 -0.01 -0.21 -0.26 5 6 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.06 6 6 -0.02 0.04 -0.01 0.00 -0.05 0.00 -0.01 0.01 0.01 7 1 0.11 -0.04 -0.04 -0.03 0.39 -0.01 0.12 -0.03 -0.01 8 6 0.02 -0.02 0.01 -0.02 0.02 -0.01 -0.01 0.01 0.00 9 1 0.01 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 0.02 10 1 -0.09 0.08 -0.01 0.08 -0.11 0.00 0.06 -0.06 0.00 11 6 0.00 -0.01 0.01 -0.07 0.04 -0.06 0.05 -0.03 0.03 12 1 -0.02 0.06 -0.06 0.14 -0.37 0.27 -0.10 0.26 -0.14 13 1 -0.04 0.03 -0.07 0.30 -0.05 0.29 -0.21 0.01 -0.17 14 1 -0.07 0.03 -0.01 0.40 -0.10 0.12 -0.26 0.08 -0.08 15 6 -0.01 0.01 -0.01 0.01 -0.01 0.04 0.02 -0.02 0.09 16 1 0.03 -0.02 0.04 -0.06 0.09 -0.10 -0.14 0.18 -0.19 17 1 0.06 0.00 0.05 -0.06 -0.03 -0.15 -0.14 -0.06 -0.32 18 1 -0.01 -0.04 0.06 0.01 0.05 -0.13 0.03 0.11 -0.30 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 -0.04 -0.01 0.04 -0.01 0.00 0.02 0.00 0.00 0.00 22 8 -0.01 -0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.88 0.12 0.35 0.22 0.04 0.09 0.06 0.01 0.02 43 44 45 A A A Frequencies -- 1420.0545 1426.9058 1486.5784 Red. masses -- 1.4221 1.2373 1.0512 Frc consts -- 1.6896 1.4843 1.3687 IR Inten -- 7.8432 13.0286 1.0331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.04 -0.07 -0.06 0.03 -0.01 0.01 2 1 0.01 -0.01 0.05 -0.27 0.13 0.30 -0.36 0.13 -0.31 3 1 -0.03 0.04 0.00 -0.13 0.32 0.11 -0.16 -0.31 -0.06 4 1 -0.01 0.00 0.08 0.03 0.30 0.23 0.05 0.31 0.08 5 6 0.01 0.02 0.04 -0.01 0.01 -0.01 -0.01 0.01 0.03 6 6 0.02 -0.11 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 7 1 -0.20 0.70 0.03 0.07 0.09 -0.02 -0.04 -0.01 0.01 8 6 -0.07 0.09 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.02 -0.01 0.04 0.01 -0.01 0.01 0.01 -0.01 0.02 10 1 0.27 -0.36 0.00 0.04 -0.05 0.00 0.00 0.02 0.00 11 6 0.07 -0.04 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 -0.10 0.22 -0.02 -0.01 0.02 0.01 -0.02 0.02 0.05 13 1 -0.19 -0.04 -0.12 -0.01 0.00 -0.01 -0.03 0.00 -0.02 14 1 -0.18 0.10 -0.06 -0.01 0.02 0.00 0.04 0.02 0.02 15 6 -0.01 0.00 -0.04 0.04 -0.03 0.09 -0.03 0.01 0.01 16 1 0.08 -0.04 0.06 -0.15 0.19 -0.23 0.09 0.32 -0.20 17 1 0.07 0.01 0.11 -0.28 -0.04 -0.36 0.43 -0.17 -0.23 18 1 -0.02 -0.02 0.13 0.03 0.24 -0.34 -0.01 -0.27 0.17 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.09 0.01 0.04 0.03 0.01 0.01 -0.02 0.00 -0.01 46 47 48 A A A Frequencies -- 1489.6635 1491.9263 1493.4934 Red. masses -- 1.0422 1.0472 1.0534 Frc consts -- 1.3626 1.3734 1.3844 IR Inten -- 5.0706 2.2003 5.4731 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 2 1 0.02 -0.01 -0.06 0.12 -0.06 -0.19 -0.02 0.01 0.03 3 1 -0.11 -0.03 0.01 -0.42 -0.09 0.04 0.07 0.01 -0.01 4 1 -0.01 -0.04 0.10 -0.05 -0.19 0.37 0.01 0.03 -0.07 5 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 7 1 0.00 0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.03 0.01 8 6 -0.02 0.02 0.02 0.01 -0.01 0.00 -0.02 -0.01 -0.01 9 1 -0.02 0.03 0.02 0.00 -0.01 -0.03 0.01 -0.06 -0.05 10 1 0.06 -0.07 0.03 -0.03 0.04 -0.01 0.02 -0.01 0.00 11 6 -0.02 0.01 0.04 0.00 -0.01 -0.01 -0.01 -0.06 0.01 12 1 0.29 -0.29 -0.50 -0.06 0.03 0.17 0.04 -0.19 0.25 13 1 0.51 0.15 0.03 -0.08 0.02 -0.10 0.23 0.31 -0.49 14 1 -0.42 0.01 -0.17 0.12 0.12 0.09 0.04 0.65 0.22 15 6 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 0.00 0.01 0.00 16 1 0.11 0.06 0.01 0.40 0.09 0.14 -0.10 -0.05 -0.01 17 1 0.00 -0.02 -0.07 -0.21 0.00 -0.15 0.01 0.01 0.05 18 1 -0.02 0.08 0.08 -0.06 0.42 0.23 0.01 -0.07 -0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 49 50 51 A A A Frequencies -- 1503.2293 1516.0905 1590.8756 Red. masses -- 1.0584 1.0544 1.0606 Frc consts -- 1.4091 1.4280 1.5815 IR Inten -- 3.2052 8.0944 17.7444 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.03 -0.01 0.02 0.00 0.00 0.00 2 1 -0.40 0.15 -0.27 -0.06 0.04 0.26 -0.01 0.01 0.00 3 1 0.09 -0.33 -0.10 0.47 0.11 -0.04 0.00 -0.01 0.00 4 1 0.06 0.42 -0.12 0.04 0.10 -0.42 0.00 0.01 0.00 5 6 0.03 -0.02 0.02 -0.03 -0.03 0.01 0.01 0.00 0.00 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 7 1 -0.03 0.02 0.00 -0.03 0.01 0.01 0.03 0.03 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.02 9 1 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.28 0.76 0.56 10 1 0.00 -0.02 0.00 -0.01 0.01 0.00 0.09 0.10 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 -0.03 0.00 -0.01 0.02 0.02 -0.03 0.06 13 1 0.01 0.00 0.02 0.00 0.01 -0.02 -0.01 0.02 -0.04 14 1 -0.02 -0.02 -0.01 0.01 0.02 0.01 0.02 0.04 0.02 15 6 0.02 -0.01 -0.03 -0.02 -0.02 -0.01 0.00 0.00 0.00 16 1 0.01 -0.28 0.22 0.43 0.23 0.05 0.00 -0.01 0.01 17 1 -0.37 0.15 0.20 -0.01 -0.07 -0.27 -0.01 0.00 0.01 18 1 -0.01 0.28 -0.09 -0.06 0.27 0.34 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3028.9107 3054.2418 3062.7096 Red. masses -- 1.0416 1.0843 1.0357 Frc consts -- 5.6302 5.9592 5.7240 IR Inten -- 13.2388 14.2618 15.6988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 0.04 2 1 0.00 0.00 0.00 -0.03 -0.05 0.01 -0.22 -0.45 0.07 3 1 0.00 0.00 0.00 -0.02 0.03 -0.09 -0.12 0.20 -0.56 4 1 0.00 0.00 0.00 0.06 -0.01 0.01 0.57 -0.05 0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 0.00 -0.08 0.00 0.00 0.01 7 1 -0.01 0.00 -0.04 0.21 0.02 0.96 -0.02 0.00 -0.11 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.02 0.01 -0.07 0.00 0.00 0.01 11 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.68 0.43 0.14 0.03 0.02 0.01 -0.01 0.00 0.00 13 1 0.09 -0.32 -0.18 0.01 -0.02 -0.01 0.00 0.00 0.00 14 1 -0.19 -0.11 0.37 0.00 -0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.00 0.00 0.00 0.00 0.01 0.01 0.03 -0.04 -0.05 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.09 -0.02 18 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.11 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3071.5667 3098.3788 3113.6375 Red. masses -- 1.0363 1.0930 1.0867 Frc consts -- 5.7607 6.1821 6.2070 IR Inten -- 10.3447 7.1705 12.7172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 0.03 -0.10 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.09 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 -0.01 0.00 -0.05 0.00 0.00 -0.01 0.01 0.00 0.06 8 6 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 -0.07 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 -0.01 0.06 0.03 -0.21 -0.24 -0.12 0.88 11 6 0.00 0.00 0.00 0.05 0.06 -0.03 0.00 0.03 0.02 12 1 0.00 0.00 0.00 -0.44 -0.27 -0.11 -0.14 -0.08 -0.03 13 1 0.00 0.00 0.00 0.10 -0.28 -0.17 0.09 -0.29 -0.17 14 1 0.00 0.00 0.00 -0.30 -0.17 0.66 0.00 0.01 0.00 15 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.21 0.30 0.32 0.00 0.00 0.00 0.01 -0.01 -0.01 17 1 -0.14 -0.51 0.11 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.66 0.06 0.03 0.00 0.00 0.00 0.02 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3136.7593 3142.0615 3148.5403 Red. masses -- 1.1009 1.1032 1.1024 Frc consts -- 6.3821 6.4168 6.4388 IR Inten -- 20.5121 16.7942 4.1577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.03 -0.06 0.02 0.03 -0.02 2 1 0.00 0.01 0.00 -0.05 -0.08 0.00 -0.17 -0.35 0.05 3 1 -0.01 0.01 -0.04 0.12 -0.23 0.66 0.04 -0.06 0.18 4 1 -0.04 0.00 0.00 0.67 -0.06 0.07 -0.13 0.02 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.03 0.01 0.00 0.03 0.00 0.00 0.00 8 6 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 -0.04 0.30 -0.01 0.00 0.03 0.00 0.00 -0.01 11 6 0.03 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.20 0.66 0.37 -0.01 0.03 0.02 0.00 0.00 0.00 14 1 -0.21 -0.14 0.45 -0.01 -0.01 0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 -0.03 0.02 16 1 0.01 -0.01 -0.01 -0.02 0.03 0.03 0.10 -0.17 -0.17 17 1 0.00 0.00 0.00 -0.01 -0.05 0.01 0.13 0.53 -0.11 18 1 0.02 0.00 0.00 -0.06 -0.01 0.00 0.63 0.05 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3153.7742 3162.4966 3833.9543 Red. masses -- 1.1022 1.1024 1.0684 Frc consts -- 6.4593 6.4960 9.2527 IR Inten -- 14.2852 11.5596 39.7317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.32 0.67 -0.09 0.03 0.06 -0.01 0.00 0.00 0.00 3 1 -0.05 0.07 -0.21 -0.01 0.01 -0.03 0.00 0.00 0.00 4 1 0.41 -0.05 0.06 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 -0.01 0.01 0.03 -0.08 -0.03 0.00 0.00 0.00 16 1 0.08 -0.12 -0.13 -0.34 0.48 0.55 0.00 0.00 0.00 17 1 0.06 0.23 -0.05 0.15 0.53 -0.12 0.00 0.00 0.00 18 1 0.33 0.03 0.02 -0.11 -0.03 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.06 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 0.13 0.89 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1148.024211534.398882168.70441 X 0.97909 -0.20338 0.00469 Y 0.20338 0.97910 -0.00112 Z -0.00437 0.00205 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07545 0.05645 0.03994 Rotational constants (GHZ): 1.57204 1.17619 0.83217 1 imaginary frequencies ignored. Zero-point vibrational energy 491503.5 (Joules/Mol) 117.47214 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.99 150.89 200.07 259.22 283.65 (Kelvin) 292.28 313.28 337.77 374.15 422.97 439.63 487.33 532.35 602.77 673.44 742.60 807.91 815.95 887.62 1157.16 1215.15 1287.01 1324.25 1381.42 1399.12 1463.89 1476.19 1525.96 1555.18 1583.15 1621.12 1634.55 1658.64 1748.02 1786.68 1803.16 1900.90 1931.42 2018.59 2027.40 2035.36 2043.14 2053.00 2138.85 2143.29 2146.55 2148.80 2162.81 2181.31 2288.91 4357.92 4394.37 4406.55 4419.29 4457.87 4479.82 4513.09 4520.72 4530.04 4537.57 4550.12 5516.20 Zero-point correction= 0.187204 (Hartree/Particle) Thermal correction to Energy= 0.198972 Thermal correction to Enthalpy= 0.199916 Thermal correction to Gibbs Free Energy= 0.149822 Sum of electronic and zero-point Energies= -536.950540 Sum of electronic and thermal Energies= -536.938772 Sum of electronic and thermal Enthalpies= -536.937827 Sum of electronic and thermal Free Energies= -536.987921 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.857 43.556 105.431 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.725 Vibrational 123.079 37.595 33.420 Vibration 1 0.596 1.975 4.608 Vibration 2 0.605 1.945 3.362 Vibration 3 0.615 1.914 2.817 Vibration 4 0.629 1.867 2.327 Vibration 5 0.637 1.844 2.160 Vibration 6 0.639 1.835 2.104 Vibration 7 0.646 1.814 1.978 Vibration 8 0.655 1.788 1.842 Vibration 9 0.668 1.746 1.661 Vibration 10 0.689 1.685 1.451 Vibration 11 0.696 1.663 1.386 Vibration 12 0.719 1.598 1.218 Vibration 13 0.742 1.534 1.080 Vibration 14 0.782 1.429 0.896 Vibration 15 0.825 1.321 0.743 Vibration 16 0.871 1.214 0.619 Vibration 17 0.917 1.115 0.521 Vibration 18 0.923 1.102 0.510 Vibration 19 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.122094D-68 -68.913307 -158.678754 Total V=0 0.156412D+18 17.194270 39.591270 Vib (Bot) 0.121950D-82 -82.913819 -190.916123 Vib (Bot) 1 0.371641D+01 0.570124 1.312759 Vib (Bot) 2 0.195497D+01 0.291140 0.670374 Vib (Bot) 3 0.146263D+01 0.165135 0.380237 Vib (Bot) 4 0.111476D+01 0.047180 0.108636 Vib (Bot) 5 0.101252D+01 0.005403 0.012441 Vib (Bot) 6 0.980362D+00 -0.008613 -0.019833 Vib (Bot) 7 0.909309D+00 -0.041289 -0.095071 Vib (Bot) 8 0.837208D+00 -0.077167 -0.177683 Vib (Bot) 9 0.746900D+00 -0.126738 -0.291825 Vib (Bot) 10 0.649080D+00 -0.187702 -0.432199 Vib (Bot) 11 0.620438D+00 -0.207302 -0.477330 Vib (Bot) 12 0.548660D+00 -0.260697 -0.600277 Vib (Bot) 13 0.492049D+00 -0.307992 -0.709177 Vib (Bot) 14 0.419458D+00 -0.377312 -0.868792 Vib (Bot) 15 0.360955D+00 -0.442547 -1.019002 Vib (Bot) 16 0.313841D+00 -0.503290 -1.158867 Vib (Bot) 17 0.276372D+00 -0.558506 -1.286009 Vib (Bot) 18 0.272159D+00 -0.565177 -1.301369 Vib (Bot) 19 0.237813D+00 -0.623764 -1.436270 Vib (V=0) 0.156228D+04 3.193758 7.353900 Vib (V=0) 1 0.424990D+01 0.628378 1.446895 Vib (V=0) 2 0.251789D+01 0.401037 0.923423 Vib (V=0) 3 0.204573D+01 0.310849 0.715756 Vib (V=0) 4 0.172175D+01 0.235971 0.543343 Vib (V=0) 5 0.162924D+01 0.211986 0.488117 Vib (V=0) 6 0.160050D+01 0.204257 0.470319 Vib (V=0) 7 0.153771D+01 0.186874 0.430294 Vib (V=0) 8 0.147515D+01 0.168836 0.388759 Vib (V=0) 9 0.139881D+01 0.145759 0.335622 Vib (V=0) 10 0.131933D+01 0.120354 0.277126 Vib (V=0) 11 0.129683D+01 0.112884 0.259925 Vib (V=0) 12 0.124231D+01 0.094231 0.216974 Vib (V=0) 13 0.120151D+01 0.079726 0.183577 Vib (V=0) 14 0.115264D+01 0.061695 0.142059 Vib (V=0) 15 0.111668D+01 0.047927 0.110356 Vib (V=0) 16 0.109034D+01 0.037560 0.086486 Vib (V=0) 17 0.107130D+01 0.029910 0.068871 Vib (V=0) 18 0.106927D+01 0.029088 0.066978 Vib (V=0) 19 0.105367D+01 0.022706 0.052283 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.699667D+06 5.844891 13.458359 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000895 -0.000000795 0.000000718 2 1 0.000001490 0.000000463 0.000000305 3 1 -0.000000395 -0.000000102 0.000000549 4 1 -0.000000234 0.000001030 -0.000000202 5 6 0.000005057 0.000000762 0.000000474 6 6 -0.000006880 -0.000008030 0.000004927 7 1 0.000001819 0.000002711 -0.000000056 8 6 -0.000006671 0.000000245 0.000001564 9 1 0.000003485 0.000003494 0.000001750 10 1 -0.000003400 -0.000006676 -0.000002525 11 6 -0.000002659 -0.000000642 -0.000000609 12 1 -0.000000247 0.000001531 0.000000462 13 1 0.000000945 0.000000283 -0.000001012 14 1 -0.000000900 -0.000000823 -0.000000090 15 6 -0.000000754 0.000000672 0.000001688 16 1 0.000000957 0.000000521 -0.000000922 17 1 -0.000002168 0.000000838 0.000000750 18 1 -0.000000275 -0.000002731 -0.000000271 19 8 -0.000003762 0.000004641 0.000005031 20 8 0.000007541 -0.000003591 -0.000005574 21 8 0.000034157 0.000005397 -0.000004346 22 8 -0.000024761 -0.000001811 -0.000002830 23 1 -0.000003241 0.000002613 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034157 RMS 0.000005858 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027400 RMS 0.000005705 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.18398 0.00170 0.00261 0.00265 0.00286 Eigenvalues --- 0.00554 0.00946 0.01423 0.02615 0.03290 Eigenvalues --- 0.04075 0.04374 0.04437 0.04547 0.04644 Eigenvalues --- 0.04911 0.05647 0.05744 0.06218 0.06925 Eigenvalues --- 0.07570 0.08279 0.09792 0.11267 0.12142 Eigenvalues --- 0.12366 0.12706 0.13645 0.14404 0.14584 Eigenvalues --- 0.14895 0.14987 0.15677 0.16597 0.18876 Eigenvalues --- 0.19003 0.19861 0.23510 0.24445 0.24792 Eigenvalues --- 0.26757 0.28231 0.29375 0.29961 0.31137 Eigenvalues --- 0.32555 0.33183 0.33460 0.34095 0.34267 Eigenvalues --- 0.34382 0.34401 0.34524 0.34564 0.34769 Eigenvalues --- 0.34937 0.35047 0.35260 0.42620 0.52707 Eigenvalues --- 0.55157 0.73634 1.47131 Eigenvectors required to have negative eigenvalues: R13 R20 A14 D34 A11 1 0.94462 -0.17952 -0.07031 0.06423 -0.05924 D42 D44 A18 D35 A34 1 -0.05906 0.05891 0.05814 -0.05748 -0.05638 Angle between quadratic step and forces= 80.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039805 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05686 0.00000 0.00000 0.00000 0.00000 2.05685 R2 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R3 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R4 2.86823 0.00000 0.00000 0.00000 0.00000 2.86823 R5 2.95423 0.00001 0.00000 0.00003 0.00003 2.95425 R6 2.87594 0.00000 0.00000 -0.00001 -0.00001 2.87593 R7 2.69944 0.00001 0.00000 0.00000 0.00000 2.69944 R8 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R9 2.85122 0.00000 0.00000 0.00000 0.00000 2.85122 R10 2.68807 -0.00001 0.00000 -0.00003 -0.00003 2.68804 R11 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R12 2.83778 0.00000 0.00000 0.00001 0.00001 2.83778 R13 2.23563 0.00000 0.00000 0.00003 0.00003 2.23565 R14 2.06802 0.00000 0.00000 0.00000 0.00000 2.06801 R15 2.05740 0.00000 0.00000 0.00000 0.00000 2.05741 R16 2.06098 0.00000 0.00000 -0.00001 -0.00001 2.06097 R17 2.05388 0.00000 0.00000 0.00000 0.00000 2.05387 R18 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R19 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R20 2.62067 -0.00001 0.00000 -0.00003 -0.00003 2.62064 R21 2.69344 0.00003 0.00000 0.00007 0.00007 2.69351 R22 1.81861 0.00000 0.00000 0.00001 0.00001 1.81862 A1 1.89888 0.00000 0.00000 -0.00001 -0.00001 1.89887 A2 1.90150 0.00000 0.00000 0.00000 0.00000 1.90150 A3 1.91338 0.00000 0.00000 0.00001 0.00001 1.91339 A4 1.89756 0.00000 0.00000 0.00000 0.00000 1.89755 A5 1.92813 0.00000 0.00000 0.00002 0.00002 1.92815 A6 1.92396 0.00000 0.00000 -0.00002 -0.00002 1.92394 A7 1.92777 -0.00001 0.00000 0.00000 0.00000 1.92777 A8 1.94981 0.00000 0.00000 0.00000 0.00000 1.94981 A9 1.82376 0.00000 0.00000 0.00000 0.00000 1.82376 A10 1.96439 0.00000 0.00000 0.00000 0.00000 1.96439 A11 1.83436 0.00001 0.00000 -0.00003 -0.00003 1.83433 A12 1.95557 0.00000 0.00000 0.00003 0.00003 1.95559 A13 1.87023 -0.00001 0.00000 -0.00002 -0.00002 1.87022 A14 1.97606 0.00002 0.00000 -0.00002 -0.00002 1.97604 A15 1.83570 -0.00001 0.00000 -0.00002 -0.00002 1.83569 A16 1.91383 0.00000 0.00000 -0.00001 -0.00001 1.91382 A17 1.89381 0.00000 0.00000 0.00005 0.00005 1.89385 A18 1.96927 -0.00001 0.00000 0.00002 0.00002 1.96929 A19 1.96893 0.00000 0.00000 -0.00005 -0.00005 1.96887 A20 2.05681 0.00000 0.00000 0.00003 0.00003 2.05684 A21 2.01545 0.00000 0.00000 -0.00002 -0.00002 2.01543 A22 1.92280 0.00000 0.00000 0.00002 0.00002 1.92282 A23 1.94834 0.00000 0.00000 -0.00001 -0.00001 1.94834 A24 1.93486 0.00000 0.00000 0.00000 0.00000 1.93487 A25 1.88941 0.00000 0.00000 -0.00001 -0.00001 1.88940 A26 1.87502 0.00000 0.00000 0.00000 0.00000 1.87502 A27 1.89120 0.00000 0.00000 0.00000 0.00000 1.89120 A28 1.95631 0.00000 0.00000 -0.00003 -0.00003 1.95628 A29 1.91542 0.00000 0.00000 0.00000 0.00000 1.91542 A30 1.90103 0.00000 0.00000 0.00003 0.00003 1.90106 A31 1.89739 0.00000 0.00000 0.00001 0.00001 1.89739 A32 1.89069 0.00000 0.00000 0.00001 0.00001 1.89069 A33 1.90221 0.00000 0.00000 -0.00001 -0.00001 1.90220 A34 1.91909 0.00002 0.00000 0.00003 0.00003 1.91912 A35 1.74928 0.00001 0.00000 0.00003 0.00003 1.74931 A36 1.87943 0.00000 0.00000 0.00003 0.00003 1.87946 A37 1.77043 0.00000 0.00000 0.00002 0.00002 1.77045 D1 -1.00430 0.00000 0.00000 -0.00044 -0.00044 -1.00474 D2 1.19646 0.00000 0.00000 -0.00044 -0.00044 1.19602 D3 -2.96879 0.00000 0.00000 -0.00041 -0.00041 -2.96919 D4 1.08816 0.00000 0.00000 -0.00043 -0.00043 1.08774 D5 -2.99426 0.00000 0.00000 -0.00043 -0.00043 -2.99469 D6 -0.87632 0.00000 0.00000 -0.00040 -0.00040 -0.87672 D7 -3.09741 0.00000 0.00000 -0.00043 -0.00043 -3.09784 D8 -0.89665 0.00000 0.00000 -0.00043 -0.00043 -0.89708 D9 1.22129 0.00000 0.00000 -0.00040 -0.00040 1.22089 D10 -0.69200 0.00000 0.00000 -0.00027 -0.00027 -0.69228 D11 -2.80437 0.00000 0.00000 -0.00024 -0.00024 -2.80461 D12 1.32103 0.00000 0.00000 -0.00023 -0.00023 1.32080 D13 -2.88456 0.00000 0.00000 -0.00027 -0.00027 -2.88483 D14 1.28626 0.00000 0.00000 -0.00024 -0.00024 1.28602 D15 -0.87153 0.00000 0.00000 -0.00023 -0.00023 -0.87176 D16 1.26567 0.00000 0.00000 -0.00028 -0.00028 1.26539 D17 -0.84669 -0.00001 0.00000 -0.00025 -0.00025 -0.84694 D18 -3.00448 0.00000 0.00000 -0.00024 -0.00024 -3.00472 D19 -3.07551 0.00000 0.00000 -0.00072 -0.00072 -3.07623 D20 -0.96542 0.00000 0.00000 -0.00074 -0.00074 -0.96616 D21 1.11574 0.00000 0.00000 -0.00073 -0.00073 1.11501 D22 -0.89496 -0.00001 0.00000 -0.00072 -0.00072 -0.89568 D23 1.21513 -0.00001 0.00000 -0.00074 -0.00074 1.21439 D24 -2.98689 -0.00001 0.00000 -0.00073 -0.00073 -2.98763 D25 1.16797 0.00000 0.00000 -0.00074 -0.00074 1.16722 D26 -3.00513 0.00000 0.00000 -0.00075 -0.00075 -3.00589 D27 -0.92397 0.00000 0.00000 -0.00075 -0.00075 -0.92472 D28 -3.02990 0.00001 0.00000 0.00000 0.00000 -3.02990 D29 1.22289 0.00001 0.00000 0.00000 0.00000 1.22289 D30 -0.91577 0.00001 0.00000 0.00001 0.00001 -0.91576 D31 -1.58386 0.00000 0.00000 0.00023 0.00023 -1.58363 D32 2.28055 0.00000 0.00000 0.00029 0.00029 2.28084 D33 2.61177 0.00000 0.00000 0.00027 0.00027 2.61205 D34 0.19300 0.00000 0.00000 0.00033 0.00033 0.19333 D35 0.49871 0.00000 0.00000 0.00021 0.00021 0.49892 D36 -1.92006 0.00000 0.00000 0.00026 0.00026 -1.91980 D37 -2.93474 0.00000 0.00000 -0.00039 -0.00039 -2.93514 D38 -0.93807 0.00000 0.00000 -0.00040 -0.00040 -0.93847 D39 1.18634 -0.00001 0.00000 -0.00037 -0.00037 1.18597 D40 1.13297 0.00000 0.00000 0.00048 0.00048 1.13345 D41 -3.05043 0.00000 0.00000 0.00048 0.00048 -3.04996 D42 -0.94015 0.00000 0.00000 0.00047 0.00047 -0.93969 D43 -1.26706 0.00000 0.00000 0.00055 0.00055 -1.26651 D44 0.83272 0.00000 0.00000 0.00055 0.00055 0.83327 D45 2.94300 0.00000 0.00000 0.00054 0.00054 2.94354 D46 -0.92983 0.00000 0.00000 0.00014 0.00014 -0.92970 D47 -1.95778 0.00000 0.00000 0.00071 0.00071 -1.95706 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001498 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-1.517876D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5178 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5633 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5219 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4285 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5088 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4225 -DE/DX = 0.0 ! ! R11 R(8,10) 1.089 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5017 -DE/DX = 0.0 ! ! R13 R(9,20) 1.183 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0943 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0906 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R18 R(15,17) 1.088 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3868 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4253 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9624 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7976 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.948 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.6285 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.722 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4737 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.2347 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4531 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.716 -DE/DX = 0.0 ! ! A9 A(1,5,19) 104.4935 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.5511 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.1009 -DE/DX = 0.0 ! ! A12 A(15,5,19) 112.0457 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1565 -DE/DX = 0.0 ! ! A14 A(5,6,8) 113.2199 -DE/DX = 0.0 ! ! A15 A(5,6,21) 105.1781 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.6544 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.5072 -DE/DX = 0.0 ! ! A18 A(8,6,21) 112.8309 -DE/DX = 0.0 ! ! A19 A(6,8,10) 112.8112 -DE/DX = 0.0 ! ! A20 A(6,8,11) 117.8467 -DE/DX = 0.0 ! ! A21 A(10,8,11) 115.4767 -DE/DX = 0.0 ! ! A22 A(8,11,12) 110.1685 -DE/DX = 0.0 ! ! A23 A(8,11,13) 111.6319 -DE/DX = 0.0 ! ! A24 A(8,11,14) 110.8596 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.2551 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.4307 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.3579 -DE/DX = 0.0 ! ! A28 A(5,15,16) 112.0885 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.7457 -DE/DX = 0.0 ! ! A30 A(5,15,18) 108.9213 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.7122 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.3283 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.9885 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.9555 -DE/DX = 0.0 ! ! A35 A(9,20,19) 100.2262 -DE/DX = 0.0 ! ! A36 A(6,21,22) 107.6834 -DE/DX = 0.0 ! ! A37 A(21,22,23) 101.4383 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -57.5424 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 68.5519 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -170.099 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 62.3471 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -171.5586 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -50.2094 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -177.4686 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -51.3743 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 69.9749 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -39.6489 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -160.6785 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 75.6895 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -165.2733 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 73.6971 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -49.9348 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 72.5176 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -48.512 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) -172.144 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -176.2135 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -55.3145 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 63.9274 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -51.2774 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 69.6217 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -171.1365 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 66.9195 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -172.1815 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -52.9396 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -173.6005 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 70.0664 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -52.4696 -DE/DX = 0.0 ! ! D31 D(5,6,8,10) -90.7484 -DE/DX = 0.0 ! ! D32 D(5,6,8,11) 130.6659 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 149.6435 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) 11.0578 -DE/DX = 0.0 ! ! D35 D(21,6,8,10) 28.5742 -DE/DX = 0.0 ! ! D36 D(21,6,8,11) -110.0114 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) -168.1483 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) -53.7473 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) 67.9723 -DE/DX = 0.0 ! ! D40 D(6,8,11,12) 64.9144 -DE/DX = 0.0 ! ! D41 D(6,8,11,13) -174.777 -DE/DX = 0.0 ! ! D42 D(6,8,11,14) -53.8668 -DE/DX = 0.0 ! ! D43 D(10,8,11,12) -72.5971 -DE/DX = 0.0 ! ! D44 D(10,8,11,13) 47.7115 -DE/DX = 0.0 ! ! D45 D(10,8,11,14) 168.6217 -DE/DX = 0.0 ! ! D46 D(5,19,20,9) -53.2756 -DE/DX = 0.0 ! ! 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DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 4 days 17 hours 34 minutes 46.8 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 10:34:47 2017.